N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

C27H30N4O2 — CID 129361147

IUPACN,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc([C@@H]2CCN(C(=O)c3ccccc3-c3ccccc3)C2)nc1C
InChIInChI=1S/C27H30N4O2/c1-4-30(5-2)27(33)24-17-28-25(29-19(24)3)21-15-16-31(18-21)26(32)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-14,17,21H,4-5,15-16,18H2,1-3H3/t21-/m1/s1
InChIKeyJZTWQVAIKKWGMO-OAQYLSRUSA-N
MW442.56 g/mol
LogP4.56
Rot. Bonds6

About N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 129361147) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
PubChem CID129361147
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1cnc([C@@H]2CCN(C(=O)c3ccccc3-c3ccccc3)C2)nc1C
InChIInChI=1S/C27H30N4O2/c1-4-30(5-2)27(33)24-17-28-25(29-19(24)3)21-15-16-31(18-21)26(32)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-14,17,21H,4-5,15-16,18H2,1-3H3/t21-/m1/s1
InChIKeyJZTWQVAIKKWGMO-OAQYLSRUSA-N
XLogP4.56
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-methyl-2-[1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 132779233
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 92637858
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
2-[(3S)-1-(2-ethylsulfonylbenzoyl)piperidin-3-yl]-N,4-dimethylpyrimidine-5-carboxamide
CID 92639444
2-(1-acetylpiperidin-2-yl)-N,N-diethyl-4-methylpyrimidine-5-carboxamide
CID 110247833
(2-cyclopropyl-4-methylpyrimidin-5-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 70736964
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088672
N,N-diethyl-4-methyl-2-[1-(pyridine-3-carbonyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 110249024
N,N-diethyl-4-methyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]pyrimidine-5-carboxamide
CID 95806803
2-methoxy-1-[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110248077
2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid
CID 143232482

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide (CID 129361147) is N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1cnc([C@@H]2CCN(C(=O)c3ccccc3-c3ccccc3)C2)nc1C.
What is the InChIKey of N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is JZTWQVAIKKWGMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-4-30(5-2)27(33)24-17-28-25(29-19(24)3)21-15-16-31(18-21)26(32)23-14-10-9-13-22(23)20-11-7-6-8-12-20/h6-14,17,21H,4-5,15-16,18H2,1-3H3/t21-/m1/s1.
What are the key properties of N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide?
N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 129361147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).