4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde

C16H14N4O2 — CID 137084033

IUPAC4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde
SMILESNc1nc2ccc(CNc3ccc(C=O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C16H14N4O2/c17-16-19-14-6-3-11(7-13(14)15(22)20-16)8-18-12-4-1-10(9-21)2-5-12/h1-7,9,18H,8H2,(H3,17,19,20,22)
InChIKeyJMXMKTVLAUXWTA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.93
Rot. Bonds4

About 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde

4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde (PubChem CID 137084033) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde
PubChem CID137084033
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde
SMILESNc1nc2ccc(CNc3ccc(C=O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C16H14N4O2/c17-16-19-14-6-3-11(7-13(14)15(22)20-16)8-18-12-4-1-10(9-21)2-5-12/h1-7,9,18H,8H2,(H3,17,19,20,22)
InChIKeyJMXMKTVLAUXWTA-UHFFFAOYSA-N
XLogP1.93
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-9-[(4-fluoroanilino)methyl]-2H-benzo[f]quinazolin-1-one
CID 135838219
2-methyl-6-[(4-methylphenyl)methylamino]-3H-quinazolin-4-one
CID 137101004
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
4-[(4-methylphenyl)methylamino]benzaldehyde
CID 89270360
2-amino-6-ethynyl-3H-quinazolin-4-one
CID 163214057
2-amino-6-[(5-prop-2-enyl-1,3-oxazol-2-yl)amino]-3H-quinazolin-4-one
CID 143498838
4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 135980496
2-amino-3H-quinazolin-4-one;methanedithioic acid
CID 175778802
[4-[(4-formylanilino)methyl]phenyl]boronic acid
CID 125469680
2,5-diamino-4-[(3,4-dichlorophenyl)methylamino]-1H-pyrimidin-6-one
CID 135474303
4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 135980493
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde?
The IUPAC name of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde (CID 137084033) is 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde is Nc1nc2ccc(CNc3ccc(C=O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde?
The InChIKey is JMXMKTVLAUXWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-16-19-14-6-3-11(7-13(14)15(22)20-16)8-18-12-4-1-10(9-21)2-5-12/h1-7,9,18H,8H2,(H3,17,19,20,22).
What are the key properties of 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde?
4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde has a molecular weight of 294.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzaldehyde is sourced from PubChem (CID 137084033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).