3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide

C27H25N5O3 — CID 53096967

IUPAC3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2-c1ccccc1
InChIInChI=1S/C27H25N5O3/c1-4-30(5-2)25(33)22-14-18(3)29-24-23(22)26(34)31(17-20-11-9-10-19(15-20)16-28)27(35)32(24)21-12-7-6-8-13-21/h6-15H,4-5,17H2,1-3H3
InChIKeyNTSHLZAENBFNKC-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.26
Rot. Bonds6

About 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide

3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 53096967) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID53096967
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2-c1ccccc1
InChIInChI=1S/C27H25N5O3/c1-4-30(5-2)25(33)22-14-18(3)29-24-23(22)26(34)31(17-20-11-9-10-19(15-20)16-28)27(35)32(24)21-12-7-6-8-13-21/h6-15H,4-5,17H2,1-3H3
InChIKeyNTSHLZAENBFNKC-UHFFFAOYSA-N
XLogP3.26
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-N,N-diethyl-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53097001
methyl 3-[(3-cyanophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 50812724
N,N-diethyl-3-[(3-fluorophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096992
N,N-diethyl-1,7-dimethyl-3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096988
3-[(3-chlorophenyl)methyl]-7-methyl-1-phenyl-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17251417
3-[(3-methoxyphenyl)methyl]-7-methyl-1-phenyl-5-(piperidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 53096930
7-methyl-3-[(4-methylphenyl)methyl]-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17251423
5,7-dimethyl-1-phenyl-3-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17250755
methyl 1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250728
3-(2,1,3-benzoxadiazol-5-ylmethyl)-7-methyl-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17251342
2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)-N-(3-phenylpropyl)acetamide
CID 17250805
N-benzyl-2-[7-methyl-2,4-dioxo-1-phenyl-5-(pyrrolidine-1-carbonyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 53096954

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide (CID 53096967) is 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2-c1ccccc1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NTSHLZAENBFNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-4-30(5-2)25(33)22-14-18(3)29-24-23(22)26(34)31(17-20-11-9-10-19(15-20)16-28)27(35)32(24)21-12-7-6-8-13-21/h6-15H,4-5,17H2,1-3H3.
What are the key properties of 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide?
3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl]-N,N-diethyl-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 53096967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).