N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

C23H29N5O3 — CID 144793808

IUPACN,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCCN(C)C.NC(=O)c1cc(N2CCCC2)nc(-c2cccc(C#CC(O)C=O)c2)n1
InChIInChI=1S/C19H18N4O3.C4H11N/c20-18(26)16-11-17(23-8-1-2-9-23)22-19(21-16)14-5-3-4-13(10-14)6-7-15(25)12-24;1-4-5(2)3/h3-5,10-12,15,25H,1-2,8-9H2,(H2,20,26);4H2,1-3H3
InChIKeyFJEZAJIAUVPBSO-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.32
Rot. Bonds5

About N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 144793808) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID144793808
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCCN(C)C.NC(=O)c1cc(N2CCCC2)nc(-c2cccc(C#CC(O)C=O)c2)n1
InChIInChI=1S/C19H18N4O3.C4H11N/c20-18(26)16-11-17(23-8-1-2-9-23)22-19(21-16)14-5-3-4-13(10-14)6-7-15(25)12-24;1-4-5(2)3/h3-5,10-12,15,25H,1-2,8-9H2,(H2,20,26);4H2,1-3H3
InChIKeyFJEZAJIAUVPBSO-UHFFFAOYSA-N
XLogP1.32
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793955
2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 123307713
acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793954
6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide
CID 123604083
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
2-phenyl-6-piperazin-1-ylpyrimidine-4-carboxamide
CID 141154526
2-[3-[3-formyl-3-hydroxy-5-(methylamino)pent-1-ynyl]phenyl]-6-(2-methylazetidin-1-yl)pyrimidine-4-carboxamide
CID 123409726
(2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 112852618
N-butyl-2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 112852282
[(E)-1-[3-[4-carbamoyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]phenyl]-3-hydroxyoct-4-en-1-yn-4-yl] N-methylethanimidate
CID 144793595
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
CID 143811326

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 144793808) is N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is CCN(C)C.NC(=O)c1cc(N2CCCC2)nc(-c2cccc(C#CC(O)C=O)c2)n1.
What is the InChIKey of N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is FJEZAJIAUVPBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C4H11N/c20-18(26)16-11-17(23-8-1-2-9-23)22-19(21-16)14-5-3-4-13(10-14)6-7-15(25)12-24;1-4-5(2)3/h3-5,10-12,15,25H,1-2,8-9H2,(H2,20,26);4H2,1-3H3.
What are the key properties of N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 144793808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).