6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one

C15H20N4OS — CID 136811881

IUPAC6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one
SMILESCSC1CCCCC1Nc1cc2nc[nH]c(=O)c2cc1N
InChIInChI=1S/C15H20N4OS/c1-21-14-5-3-2-4-11(14)19-13-7-12-9(6-10(13)16)15(20)18-8-17-12/h6-8,11,14,19H,2-5,16H2,1H3,(H,17,18,20)
InChIKeyZWAIISUTYNKOAM-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.59
Rot. Bonds3

About 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one

6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one (PubChem CID 136811881) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one
PubChem CID136811881
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one
SMILESCSC1CCCCC1Nc1cc2nc[nH]c(=O)c2cc1N
InChIInChI=1S/C15H20N4OS/c1-21-14-5-3-2-4-11(14)19-13-7-12-9(6-10(13)16)15(20)18-8-17-12/h6-8,11,14,19H,2-5,16H2,1H3,(H,17,18,20)
InChIKeyZWAIISUTYNKOAM-UHFFFAOYSA-N
XLogP2.59
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-7-[[2-(hydroxymethyl)cyclohexyl]amino]-3H-quinazolin-4-one
CID 136746805
5-amino-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730586
6-amino-7-(thian-4-ylamino)-3H-quinazolin-4-one
CID 136952216
6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one
CID 136952215
6-amino-7-(2-cyclobutylethylamino)-3H-quinazolin-4-one
CID 136930473
6-amino-7-[(1-methylpyrrolidin-2-yl)methylamino]-3H-quinazolin-4-one
CID 136731490
4-chloro-5-fluoro-1-N-(2-methylsulfanylcyclohexyl)benzene-1,2-diamine
CID 114122397
3-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]-N-ethylpropanamide
CID 136811945
4-fluoro-5-methyl-1-N-(2-methylsulfanylcyclopentyl)benzene-1,2-diamine
CID 114121281
6-amino-7-[(2-ethyloxolan-3-yl)methylamino]-3H-quinazolin-4-one
CID 136695051
6-amino-7-[2-(oxolan-3-yl)ethylamino]-3H-quinazolin-4-one
CID 136791661
6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one (CID 136811881) is 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one is CSC1CCCCC1Nc1cc2nc[nH]c(=O)c2cc1N.
What is the InChIKey of 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one?
The InChIKey is ZWAIISUTYNKOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-21-14-5-3-2-4-11(14)19-13-7-12-9(6-10(13)16)15(20)18-8-17-12/h6-8,11,14,19H,2-5,16H2,1H3,(H,17,18,20).
What are the key properties of 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one?
6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one has a molecular weight of 304.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(2-methylsulfanylcyclohexyl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136811881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).