N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide

C24H24N4O2 — CID 20931976

IUPACN-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide
SMILESCc1c(C)n(-c2ccccc2)c2ncn(CC(=O)N(C)Cc3ccccc3)c(=O)c12
InChIInChI=1S/C24H24N4O2/c1-17-18(2)28(20-12-8-5-9-13-20)23-22(17)24(30)27(16-25-23)15-21(29)26(3)14-19-10-6-4-7-11-19/h4-13,16H,14-15H2,1-3H3
InChIKeyUEEJLJKWAIWRHH-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.46
Rot. Bonds5

About N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide

N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide (PubChem CID 20931976) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide
PubChem CID20931976
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC NameN-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide
SMILESCc1c(C)n(-c2ccccc2)c2ncn(CC(=O)N(C)Cc3ccccc3)c(=O)c12
InChIInChI=1S/C24H24N4O2/c1-17-18(2)28(20-12-8-5-9-13-20)23-22(17)24(30)27(16-25-23)15-21(29)26(3)14-19-10-6-4-7-11-19/h4-13,16H,14-15H2,1-3H3
InChIKeyUEEJLJKWAIWRHH-UHFFFAOYSA-N
XLogP3.46
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 145945998
N-cyclohexyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 852301
N-cyclohexyl-N,1-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 4523316
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
9-Phenyl-6,7,8,9-tetrahydro-5H-1,3,9-triaza-fluoren-4-ol
CID 136056551
N-(Phenethylcarbamoyl-methyl)-6-pyrrolidin-1-yl-N-o-tolyl-nicotinamide
CID 655130
1-methyl-2-[(2-methyl-2,3-dihydro-1H-indol-1-yl)carbonyl]pyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
CID 3236604
N,N-diethyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3236713
N,N,1,9-tetramethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3239415
N-(2-cyclohex-1-en-1-ylethyl)-1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3242584
2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-methylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
CID 3245891

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide (CID 20931976) is N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide is Cc1c(C)n(-c2ccccc2)c2ncn(CC(=O)N(C)Cc3ccccc3)c(=O)c12.
What is the InChIKey of N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide?
The InChIKey is UEEJLJKWAIWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17-18(2)28(20-12-8-5-9-13-20)23-22(17)24(30)27(16-25-23)15-21(29)26(3)14-19-10-6-4-7-11-19/h4-13,16H,14-15H2,1-3H3.
What are the key properties of N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide?
N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide has a molecular weight of 400.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylacetamide is sourced from PubChem (CID 20931976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).