6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one

C21H22ClN5OS — CID 78214804

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one
SMILESCc1nc(NC2NC(=O)CC(CSc3ccc(Cl)cc3)N2)nc2c(C)cccc12
InChIInChI=1S/C21H22ClN5OS/c1-12-4-3-5-17-13(2)23-20(26-19(12)17)27-21-24-15(10-18(28)25-21)11-29-16-8-6-14(22)7-9-16/h3-9,15,21,24H,10-11H2,1-2H3,(H,25,28)(H,23,26,27)
InChIKeyNDOCQOUXKQBFPR-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.87
Rot. Bonds5

About 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one

6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one (PubChem CID 78214804) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one
PubChem CID78214804
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one
SMILESCc1nc(NC2NC(=O)CC(CSc3ccc(Cl)cc3)N2)nc2c(C)cccc12
InChIInChI=1S/C21H22ClN5OS/c1-12-4-3-5-17-13(2)23-20(26-19(12)17)27-21-24-15(10-18(28)25-21)11-29-16-8-6-14(22)7-9-16/h3-9,15,21,24H,10-11H2,1-2H3,(H,25,28)(H,23,26,27)
InChIKeyNDOCQOUXKQBFPR-UHFFFAOYSA-N
XLogP3.87
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one with MolForge

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Related Compounds

6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1,3-diazinan-4-one
CID 78372277
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-diazinan-4-one
CID 73259493
6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1,3-diazinan-4-one
CID 73371704
2-[(4,8-dimethylquinazolin-2-yl)amino]-5-ethyl-6-methyl-1,3-diazinan-4-one
CID 78211521
6-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one
CID 122362586
6-[(4-chlorophenyl)sulfanylmethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-diazinan-4-one
CID 78369133
5-[(4-chlorophenyl)methyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-methyl-1,3-diazinan-4-one
CID 73298569
methane;2,4,8-trimethylquinazoline
CID 159057761
2-[(8-methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)amino]-6-phenyl-1,3-diazinan-4-one
CID 122362589
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-6-(4-methoxyphenyl)-1,3-diazinan-4-one
CID 73263282
2-[(4-chlorophenyl)sulfanylmethyl]azetidine
CID 115070934
4-(2-chlorophenyl)-2-[(4,8-dimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135645110

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one (CID 78214804) is 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one is Cc1nc(NC2NC(=O)CC(CSc3ccc(Cl)cc3)N2)nc2c(C)cccc12.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one?
The InChIKey is NDOCQOUXKQBFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-12-4-3-5-17-13(2)23-20(26-19(12)17)27-21-24-15(10-18(28)25-21)11-29-16-8-6-14(22)7-9-16/h3-9,15,21,24H,10-11H2,1-2H3,(H,25,28)(H,23,26,27).
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one?
6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one has a molecular weight of 427.96 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4,8-dimethylquinazolin-2-yl)amino]-1,3-diazinan-4-one is sourced from PubChem (CID 78214804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).