4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

C20H16ClN5OS — CID 135449834

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1nc(Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)nc2ccccc12
InChIInChI=1S/C20H16ClN5OS/c1-12-16-4-2-3-5-17(16)24-19(22-12)26-20-23-14(10-18(27)25-20)11-28-15-8-6-13(21)7-9-15/h2-10H,11H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyMRMNCFGODMCHHJ-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.71
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135449834) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID135449834
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1nc(Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)nc2ccccc12
InChIInChI=1S/C20H16ClN5OS/c1-12-16-4-2-3-5-17(16)24-19(22-12)26-20-23-14(10-18(27)25-20)11-28-15-8-6-13(21)7-9-15/h2-10H,11H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyMRMNCFGODMCHHJ-UHFFFAOYSA-N
XLogP4.71
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Mls003115818
CID 328131
5-[(4-Chlorophenyl)sulfanyl]quinazoline-2,4-Diamine
CID 462589
5-[[p-Chlorophenyl]thio]methyl-2,4-diaminoquinazoline
CID 593709
N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-(2-quinolinylthio)acetamide
CID 1281724
6-{[(4-Methylphenyl)thio]methyl}-2-[(4-methylquinazolin-2-yl)amino]pyrimidin-4-ol
CID 135496492
2-[(4,8-dimethylquinazolin-2-yl)amino]-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-4(1H)-one
CID 135449809
2-(2-Benzyl-quinazolin-4-ylsulfanyl)-N-tert-butyl-acetamide
CID 1442488
2-(2-Benzyl-quinazolin-4-ylsulfanyl)-N-(1,1-dimethyl-propyl)-acetamide
CID 1442570
2,4-Diamino-6-[[p-chloro-alpha-methylbenzyl]thio]quinazoline
CID 605977
2-(4,7-Dimethyl-quinazolin-2-ylamino)-6-p-tolylsulfanylmethyl-1H-pyrimidin-4-one
CID 135404683
2-[(4-Methylquinazolin-2-yl)amino]-6-phenylpyrimidin-4-ol
CID 135407551
N-(2-Chloro-phenyl)-2-(2-cyclopropyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1435072

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (CID 135449834) is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is Cc1nc(Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)nc2ccccc12.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is MRMNCFGODMCHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-12-16-4-2-3-5-17(16)24-19(22-12)26-20-23-14(10-18(27)25-20)11-28-15-8-6-13(21)7-9-15/h2-10H,11H2,1H3,(H2,22,23,24,25,26,27).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 409.90 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135449834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).