2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C15H16ClN3O — CID 135611942

IUPAC2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2ccc(Cl)cc2)nc2c1CCCC2
InChIInChI=1S/C15H16ClN3O/c16-11-7-5-10(6-8-11)9-17-15-18-13-4-2-1-3-12(13)14(20)19-15/h5-8H,1-4,9H2,(H2,17,18,19,20)
InChIKeyLFMAOTYSIAAJPE-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.91
Rot. Bonds3

About 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135611942) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135611942
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2ccc(Cl)cc2)nc2c1CCCC2
InChIInChI=1S/C15H16ClN3O/c16-11-7-5-10(6-8-11)9-17-15-18-13-4-2-1-3-12(13)14(20)19-15/h5-8H,1-4,9H2,(H2,17,18,19,20)
InChIKeyLFMAOTYSIAAJPE-UHFFFAOYSA-N
XLogP2.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965871
2-(5-chloro-2-fluoroanilino)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741476
2-(4-ethylanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611961
2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779858
2-[4-(pyrrolidin-1-ylmethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136683639
2-(3-chloro-2-fluoroanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136741513
5-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 136780202
2-(naphthalen-1-ylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611977
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
2-(2-hydroxyanilino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611951
(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)urea
CID 135743939
7-(4-chloro-3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155113621

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135611942) is 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(NCc2ccc(Cl)cc2)nc2c1CCCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is LFMAOTYSIAAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-11-7-5-10(6-8-11)9-17-15-18-13-4-2-1-3-12(13)14(20)19-15/h5-8H,1-4,9H2,(H2,17,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 289.77 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135611942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).