4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C19H15Cl2N3O3S — CID 135465416

IUPAC4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C19H15Cl2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKeyJKHDNKSXCVLYMF-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.18
Rot. Bonds6

About 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135465416) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135465416
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C19H15Cl2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKeyJKHDNKSXCVLYMF-UHFFFAOYSA-N
XLogP5.18
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871352
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135446020
4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 137205984
4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465420
6-acetyl-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2968709
8-chloro-2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162666397
N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135871152
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 1422924
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 135871150

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135465416) is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is JKHDNKSXCVLYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 436.32 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135465416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).