3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one

C22H25N3O2S — CID 130407395

IUPAC3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(=O)n(C4CCCCC4O)cnc3cc2C)cn1
InChIInChI=1S/C22H25N3O2S/c1-14-9-18-17(11-16(14)10-15-7-8-21(28-2)23-12-15)22(27)25(13-24-18)19-5-3-4-6-20(19)26/h7-9,11-13,19-20,26H,3-6,10H2,1-2H3
InChIKeyRJGZAWMCZGHFQQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.89
Rot. Bonds4

About 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one

3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one (PubChem CID 130407395) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one
PubChem CID130407395
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one
SMILESCSc1ccc(Cc2cc3c(=O)n(C4CCCCC4O)cnc3cc2C)cn1
InChIInChI=1S/C22H25N3O2S/c1-14-9-18-17(11-16(14)10-15-7-8-21(28-2)23-12-15)22(27)25(13-24-18)19-5-3-4-6-20(19)26/h7-9,11-13,19-20,26H,3-6,10H2,1-2H3
InChIKeyRJGZAWMCZGHFQQ-UHFFFAOYSA-N
XLogP3.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one with MolForge

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Related Compounds

6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one
CID 130407482
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
CID 130407289
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-acetyl-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208745
3-[(1R,2R)-2-hydroxycyclopentyl]-7-methoxy-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]quinazolin-4-one
CID 135309284
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(6-methyl-3-pyridinyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
CID 46208389
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-7,8,9,10-tetrahydrobenzo[h]quinazolin-4-one
CID 130407343
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycyclohexyl)pyrido[3,4-h]quinazolin-4-one
CID 75995416
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one (CID 130407395) is 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one is CSc1ccc(Cc2cc3c(=O)n(C4CCCCC4O)cnc3cc2C)cn1.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one?
The InChIKey is RJGZAWMCZGHFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-9-18-17(11-16(14)10-15-7-8-21(28-2)23-12-15)22(27)25(13-24-18)19-5-3-4-6-20(19)26/h7-9,11-13,19-20,26H,3-6,10H2,1-2H3.
What are the key properties of 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one?
3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one has a molecular weight of 395.53 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-7-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]quinazolin-4-one is sourced from PubChem (CID 130407395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).