2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one

C17H18N4O — CID 137264078

IUPAC2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
SMILESCN(C)c1ccc(CNc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H18N4O/c1-21(2)13-9-7-12(8-10-13)11-18-17-19-15-6-4-3-5-14(15)16(22)20-17/h3-10H,11H2,1-2H3,(H2,18,19,20,22)
InChIKeyNGBCPDYRCLYWFH-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.60
Rot. Bonds4

About 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one

2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one (PubChem CID 137264078) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
PubChem CID137264078
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
SMILESCN(C)c1ccc(CNc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H18N4O/c1-21(2)13-9-7-12(8-10-13)11-18-17-19-15-6-4-3-5-14(15)16(22)20-17/h3-10H,11H2,1-2H3,(H2,18,19,20,22)
InChIKeyNGBCPDYRCLYWFH-UHFFFAOYSA-N
XLogP2.60
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264056
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
2-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]methylamino]-3H-quinazolin-4-one
CID 137272351
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3H-quinazolin-4-one
CID 137266124
2-[(4-ethoxy-3-methoxyphenyl)methylamino]-3H-quinazolin-4-one
CID 137264237
2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-quinazolin-4-one
CID 137264486
2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one
CID 136747967
2-[(3-hydroxy-3-phenylbutyl)amino]-3H-quinazolin-4-one
CID 137267444
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
N-benzyl-N-ethyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]acetamide
CID 137264386
2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one
CID 137251073
2-N-[4-(dimethylamino)phenyl]-4-N-[(4-fluorophenyl)methyl]quinazoline-2,4-diamine
CID 91963396

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one (CID 137264078) is 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one is CN(C)c1ccc(CNc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one?
The InChIKey is NGBCPDYRCLYWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-21(2)13-9-7-12(8-10-13)11-18-17-19-15-6-4-3-5-14(15)16(22)20-17/h3-10H,11H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one?
2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one has a molecular weight of 294.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137264078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).