3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide

C13H15ClN4O2 — CID 136952206

IUPAC3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H15ClN4O2/c1-7(4-11(15)19)16-6-12-17-10-5-8(14)2-3-9(10)13(20)18-12/h2-3,5,7,16H,4,6H2,1H3,(H2,15,19)(H,17,18,20)
InChIKeyPSXWERONGVYZEZ-UHFFFAOYSA-N
MW294.74 g/mol
LogP0.93
Rot. Bonds5

About 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide

3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide (PubChem CID 136952206) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide.

Molecular Properties

Compound Name3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
PubChem CID136952206
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H15ClN4O2/c1-7(4-11(15)19)16-6-12-17-10-5-8(14)2-3-9(10)13(20)18-12/h2-3,5,7,16H,4,6H2,1H3,(H2,15,19)(H,17,18,20)
InChIKeyPSXWERONGVYZEZ-UHFFFAOYSA-N
XLogP0.93
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide with MolForge

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Related Compounds

7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
7-chloro-2-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-3H-quinazolin-4-one
CID 135751440
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-[2-(methylamino)-2-oxoethyl]azanium
CID 135751172
2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 137000471
7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one
CID 136921064

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide?
The IUPAC name of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide (CID 136952206) is 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide.
What is the SMILES notation for 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide?
The canonical SMILES for 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide is CC(CC(N)=O)NCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide?
The InChIKey is PSXWERONGVYZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-7(4-11(15)19)16-6-12-17-10-5-8(14)2-3-9(10)13(20)18-12/h2-3,5,7,16H,4,6H2,1H3,(H2,15,19)(H,17,18,20).
What are the key properties of 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide?
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide has a molecular weight of 294.74 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide is sourced from PubChem (CID 136952206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).