4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide

C27H23N5O4 — CID 135405036

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H23N5O4/c1-3-13-31(17-20-7-12-25-24(15-20)27(34)30-18(2)29-25)22-10-8-21(9-11-22)26(33)28-16-19-5-4-6-23(14-19)32(35)36/h1,4-12,14-15H,13,16-17H2,2H3,(H,28,33)(H,29,30,34)
InChIKeyKFCWTQZXACGAEC-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.71
Rot. Bonds8

About 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (PubChem CID 135405036) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
PubChem CID135405036
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H23N5O4/c1-3-13-31(17-20-7-12-25-24(15-20)27(34)30-18(2)29-25)22-10-8-21(9-11-22)26(33)28-16-19-5-4-6-23(14-19)32(35)36/h1,4-12,14-15H,13,16-17H2,2H3,(H,28,33)(H,29,30,34)
InChIKeyKFCWTQZXACGAEC-UHFFFAOYSA-N
XLogP3.71
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (CID 135405036) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The InChIKey is KFCWTQZXACGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-3-13-31(17-20-7-12-25-24(15-20)27(34)30-18(2)29-25)22-10-8-21(9-11-22)26(33)28-16-19-5-4-6-23(14-19)32(35)36/h1,4-12,14-15H,13,16-17H2,2H3,(H,28,33)(H,29,30,34).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 481.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 135405036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).