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

C27H24N4O2 — CID 135430333

IUPACN-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H24N4O2/c1-3-15-31(18-21-9-14-25-24(16-21)27(33)30-19(2)29-25)23-12-10-22(11-13-23)26(32)28-17-20-7-5-4-6-8-20/h1,4-14,16H,15,17-18H2,2H3,(H,28,32)(H,29,30,33)
InChIKeyLNHPAWVCAFLDAV-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.80
Rot. Bonds7

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

N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (PubChem CID 135430333) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
PubChem CID135430333
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC NameN-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H24N4O2/c1-3-15-31(18-21-9-14-25-24(16-21)27(33)30-19(2)29-25)23-12-10-22(11-13-23)26(32)28-17-20-7-5-4-6-8-20/h1,4-14,16H,15,17-18H2,2H3,(H,28,32)(H,29,30,33)
InChIKeyLNHPAWVCAFLDAV-UHFFFAOYSA-N
XLogP3.80
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The IUPAC name of N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (CID 135430333) is N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.
What is the SMILES notation for N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The canonical SMILES for N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The InChIKey is LNHPAWVCAFLDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-3-15-31(18-21-9-14-25-24(16-21)27(33)30-19(2)29-25)23-12-10-22(11-13-23)26(32)28-17-20-7-5-4-6-8-20/h1,4-14,16H,15,17-18H2,2H3,(H,28,32)(H,29,30,33).
What are the key properties of N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide has a molecular weight of 436.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is sourced from PubChem (CID 135430333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).