4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one

C17H14ClN3OS — CID 135398932

IUPAC4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2ccccc2Cl)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C17H14ClN3OS/c18-13-9-5-4-8-12(13)10-23-17-20-15(19)14(16(22)21-17)11-6-2-1-3-7-11/h1-9H,10H2,(H3,19,20,21,22)
InChIKeyNRYIREXLENEDLB-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.96
Rot. Bonds4

About 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one

4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one (PubChem CID 135398932) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
PubChem CID135398932
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(SCc2ccccc2Cl)[nH]c(=O)c1-c1ccccc1
InChIInChI=1S/C17H14ClN3OS/c18-13-9-5-4-8-12(13)10-23-17-20-15(19)14(16(22)21-17)11-6-2-1-3-7-11/h1-9H,10H2,(H3,19,20,21,22)
InChIKeyNRYIREXLENEDLB-UHFFFAOYSA-N
XLogP3.96
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412054
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-(2,6-dichlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 825146
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949031
2-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135416151
6-Amino-2-[(2-chlorobenzyl)sulfanyl]pyrimidin-4-ol
CID 135440578
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402783
4-[(2,6-dichlorophenyl)methyl]-2-isobutylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402784
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402787
2-[(2-chloro-6-fluorobenzyl)thio]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135400712
4-[(2-chlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402754

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one (CID 135398932) is 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one is Nc1nc(SCc2ccccc2Cl)[nH]c(=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
The InChIKey is NRYIREXLENEDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-13-9-5-4-8-12(13)10-23-17-20-15(19)14(16(22)21-17)11-6-2-1-3-7-11/h1-9H,10H2,(H3,19,20,21,22).
What are the key properties of 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one?
4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one has a molecular weight of 343.84 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135398932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).