3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide

C30H24N6O2 — CID 69355201

IUPAC3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(CC(C)C#N)c2)cc1-n1cnc2cc(-c3cncnc3)ccc2c1=O
InChIInChI=1S/C30H24N6O2/c1-19(14-31)10-21-4-3-5-23(11-21)29(37)35-25-8-6-20(2)28(13-25)36-18-34-27-12-22(7-9-26(27)30(36)38)24-15-32-17-33-16-24/h3-9,11-13,15-19H,10H2,1-2H3,(H,35,37)
InChIKeyRLJIYHBQEYFLOA-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.11
Rot. Bonds6

About 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide

3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide (PubChem CID 69355201) has the molecular formula C30H24N6O2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide
PubChem CID69355201
Molecular FormulaC30H24N6O2
Molecular Weight500.56 g/mol
Exact Mass500.20
IUPAC Name3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(CC(C)C#N)c2)cc1-n1cnc2cc(-c3cncnc3)ccc2c1=O
InChIInChI=1S/C30H24N6O2/c1-19(14-31)10-21-4-3-5-23(11-21)29(37)35-25-8-6-20(2)28(13-25)36-18-34-27-12-22(7-9-26(27)30(36)38)24-15-32-17-33-16-24/h3-9,11-13,15-19H,10H2,1-2H3,(H,35,37)
InChIKeyRLJIYHBQEYFLOA-UHFFFAOYSA-N
XLogP5.11
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-(2-cyanopropyl)benzoyl]amino]-N-(5-methoxy-3-pyridinyl)-2-methylbenzamide
CID 69173903
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide
CID 69245696
N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 70687994
N-(3-acetylphenyl)-4-oxo-3-phenylquinazoline-7-carboxamide
CID 39333619
N-(4-acetylphenyl)-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxamide
CID 45495109
3,5-difluoro-N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]phenyl]benzamide
CID 22238193
N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide
CID 69228839
[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174524883
3-(6-hydroxy-4-oxoquinazolin-3-yl)-4-methyl-N-(1-methylcyclopropyl)benzamide
CID 66919147
N-(3-pyridin-3-ylphenyl)-4-pyrimidin-5-ylbenzamide
CID 25058459
N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-3-(furan-3-ylmethyl)-4-oxoquinazoline-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide (CID 69355201) is 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(CC(C)C#N)c2)cc1-n1cnc2cc(-c3cncnc3)ccc2c1=O.
What is the InChIKey of 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide?
The InChIKey is RLJIYHBQEYFLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O2/c1-19(14-31)10-21-4-3-5-23(11-21)29(37)35-25-8-6-20(2)28(13-25)36-18-34-27-12-22(7-9-26(27)30(36)38)24-15-32-17-33-16-24/h3-9,11-13,15-19H,10H2,1-2H3,(H,35,37).
What are the key properties of 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide?
3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide has a molecular weight of 500.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropyl)-N-[4-methyl-3-(4-oxo-7-pyrimidin-5-ylquinazolin-3-yl)phenyl]benzamide is sourced from PubChem (CID 69355201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).