N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide

C25H21N5O2 — CID 78821809

IUPACN-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1
InChIInChI=1S/C25H21N5O2/c1-18-28-23-8-3-2-7-22(23)25(32)30(18)21-11-9-20(10-12-21)24(31)29(15-5-13-26)17-19-6-4-14-27-16-19/h2-4,6-12,14,16H,5,15,17H2,1H3
InChIKeySMXQTTOLVPVEDM-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.65
Rot. Bonds6

About N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide

N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 78821809) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID78821809
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC NameN-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1
InChIInChI=1S/C25H21N5O2/c1-18-28-23-8-3-2-7-22(23)25(32)30(18)21-11-9-20(10-12-21)24(31)29(15-5-13-26)17-19-6-4-14-27-16-19/h2-4,6-12,14,16H,5,15,17H2,1H3
InChIKeySMXQTTOLVPVEDM-UHFFFAOYSA-N
XLogP3.65
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776780
N-(2-cyanoethyl)-1-(4-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3663326
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
N-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3339948
N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 51098170
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 42734661
N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 78800017
N-(2-cyanoethyl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42758769
N-(2-cyanoethyl)-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42794288
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639
2-amino-N-(2-cyanoethyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 62792882
4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99157401

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 78821809) is N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is SMXQTTOLVPVEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-18-28-23-8-3-2-7-22(23)25(32)30(18)21-11-9-20(10-12-21)24(31)29(15-5-13-26)17-19-6-4-14-27-16-19/h2-4,6-12,14,16H,5,15,17H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide?
N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 423.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-(2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 78821809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).