3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one

C100H89Cl5N22O7S7 — CID 158184173

IUPAC3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2c(Cl)cccc2C#N)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2Cl)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2N2CCCCC2)n1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2)n1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2Cl)n1.Cc1cc(=O)[nH]c(SCc2ccc3ccccc3n2)n1.Cc1cc(=O)[nH]c(SCc2cccc3cnccc23)n1
InChIInChI=1S/C20H22N4OS.C15H12ClN3OS.2C15H13N3OS.C13H10ClN3OS.C11H9Cl2N3OS.C11H10ClN3OS/c1-14-11-18(25)23-20(21-14)26-13-16-12-15-7-3-4-8-17(15)22-19(16)24-9-5-2-6-10-24;1-9-6-13(20)19-15(17-9)21-8-11-7-10-4-2-3-5-12(10)18-14(11)16;1-10-7-14(19)18-15(17-10)20-9-12-4-2-3-11-8-16-6-5-13(11)12;1-10-8-14(19)18-15(16-10)20-9-12-7-6-11-4-2-3-5-13(11)17-12;1-8-5-12(18)17-13(16-8)19-7-10-9(6-15)3-2-4-11(10)14;1-6-4-9(17)16-11(14-6)18-5-7-2-3-8(12)15-10(7)13;1-7-4-10(16)15-11(14-7)17-6-8-2-3-9(12)13-5-8/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H,21,23,25);2-7H,8H2,1H3,(H,17,19,20);2-8H,9H2,1H3,(H,17,18,19);2-8H,9H2,1H3,(H,16,18,19);2-5H,7H2,1H3,(H,16,17,18);2-4H,5H2,1H3,(H,14,16,17);2-5H,6H2,1H3,(H,14,15,16)
InChIKeyFYYHSGYWHIRUOU-UHFFFAOYSA-N
MW2112.69 g/mol
LogP21.71
Rot. Bonds22

About 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one

3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 158184173) has the molecular formula C100H89Cl5N22O7S7 and a molecular weight of 2112.69 g/mol. Its IUPAC name is 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID158184173
Molecular FormulaC100H89Cl5N22O7S7
Molecular Weight2112.69 g/mol
Exact Mass2108.38
IUPAC Name3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2c(Cl)cccc2C#N)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2Cl)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2N2CCCCC2)n1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2)n1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2Cl)n1.Cc1cc(=O)[nH]c(SCc2ccc3ccccc3n2)n1.Cc1cc(=O)[nH]c(SCc2cccc3cnccc23)n1
InChIInChI=1S/C20H22N4OS.C15H12ClN3OS.2C15H13N3OS.C13H10ClN3OS.C11H9Cl2N3OS.C11H10ClN3OS/c1-14-11-18(25)23-20(21-14)26-13-16-12-15-7-3-4-8-17(15)22-19(16)24-9-5-2-6-10-24;1-9-6-13(20)19-15(17-9)21-8-11-7-10-4-2-3-5-12(10)18-14(11)16;1-10-7-14(19)18-15(17-10)20-9-12-4-2-3-11-8-16-6-5-13(11)12;1-10-8-14(19)18-15(16-10)20-9-12-7-6-11-4-2-3-5-13(11)17-12;1-8-5-12(18)17-13(16-8)19-7-10-9(6-15)3-2-4-11(10)14;1-6-4-9(17)16-11(14-6)18-5-7-2-3-8(12)15-10(7)13;1-7-4-10(16)15-11(14-7)17-6-8-2-3-9(12)13-5-8/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H,21,23,25);2-7H,8H2,1H3,(H,17,19,20);2-8H,9H2,1H3,(H,17,18,19);2-8H,9H2,1H3,(H,16,18,19);2-5H,7H2,1H3,(H,16,17,18);2-4H,5H2,1H3,(H,14,16,17);2-5H,6H2,1H3,(H,14,15,16)
InChIKeyFYYHSGYWHIRUOU-UHFFFAOYSA-N
XLogP21.71
TPSA424.62 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002112.69
LogP ≤ 521.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 158184173) is 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2c(Cl)cccc2C#N)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2Cl)n1.Cc1cc(=O)[nH]c(SCc2cc3ccccc3nc2N2CCCCC2)n1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2)n1.Cc1cc(=O)[nH]c(SCc2ccc(Cl)nc2Cl)n1.Cc1cc(=O)[nH]c(SCc2ccc3ccccc3n2)n1.Cc1cc(=O)[nH]c(SCc2cccc3cnccc23)n1.
What is the InChIKey of 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is FYYHSGYWHIRUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.C15H12ClN3OS.2C15H13N3OS.C13H10ClN3OS.C11H9Cl2N3OS.C11H10ClN3OS/c1-14-11-18(25)23-20(21-14)26-13-16-12-15-7-3-4-8-17(15)22-19(16)24-9-5-2-6-10-24;1-9-6-13(20)19-15(17-9)21-8-11-7-10-4-2-3-5-12(10)18-14(11)16;1-10-7-14(19)18-15(17-10)20-9-12-4-2-3-11-8-16-6-5-13(11)12;1-10-8-14(19)18-15(16-10)20-9-12-7-6-11-4-2-3-5-13(11)17-12;1-8-5-12(18)17-13(16-8)19-7-10-9(6-15)3-2-4-11(10)14;1-6-4-9(17)16-11(14-6)18-5-7-2-3-8(12)15-10(7)13;1-7-4-10(16)15-11(14-7)17-6-8-2-3-9(12)13-5-8/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H,21,23,25);2-7H,8H2,1H3,(H,17,19,20);2-8H,9H2,1H3,(H,17,18,19);2-8H,9H2,1H3,(H,16,18,19);2-5H,7H2,1H3,(H,16,17,18);2-4H,5H2,1H3,(H,14,16,17);2-5H,6H2,1H3,(H,14,15,16).
What are the key properties of 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 2112.69 g/mol, XLogP of 21.71, 22 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile;2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;2-(isoquinolin-5-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;4-methyl-2-[(2-piperidin-1-ylquinolin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;4-methyl-2-(quinolin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 158184173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).