2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide

C20H23N5O4 — CID 144793574

IUPAC2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
SMILESCCN(C)C(=O)C(O)C#Cc1cccc(-c2nc(C(N)=O)cc(N(C)OC)n2)c1
InChIInChI=1S/C20H23N5O4/c1-5-24(2)20(28)16(26)10-9-13-7-6-8-14(11-13)19-22-15(18(21)27)12-17(23-19)25(3)29-4/h6-8,11-12,16,26H,5H2,1-4H3,(H2,21,27)
InChIKeyNPKRIXJAOTWADI-UHFFFAOYSA-N
MW397.44 g/mol
LogP0.43
Rot. Bonds6

About 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide

2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide (PubChem CID 144793574) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
PubChem CID144793574
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
SMILESCCN(C)C(=O)C(O)C#Cc1cccc(-c2nc(C(N)=O)cc(N(C)OC)n2)c1
InChIInChI=1S/C20H23N5O4/c1-5-24(2)20(28)16(26)10-9-13-7-6-8-14(11-13)19-22-15(18(21)27)12-17(23-19)25(3)29-4/h6-8,11-12,16,26H,5H2,1-4H3,(H2,21,27)
InChIKeyNPKRIXJAOTWADI-UHFFFAOYSA-N
XLogP0.43
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide with MolForge

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Related Compounds

ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate
CID 130268166
1-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 144793006
N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 144793808
6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793955
acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793954
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 144792839
[(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
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
CID 144793669
2-(diethylamino)-6-(3-methylphenyl)pyrimidine-4-carboxamide
CID 58872642
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
6-[3-[3-[(1R)-2-[ethyl(methyl)amino]-1-hydroxy-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxamide
CID 170574535

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide (CID 144793574) is 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide is CCN(C)C(=O)C(O)C#Cc1cccc(-c2nc(C(N)=O)cc(N(C)OC)n2)c1.
What is the InChIKey of 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide?
The InChIKey is NPKRIXJAOTWADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-5-24(2)20(28)16(26)10-9-13-7-6-8-14(11-13)19-22-15(18(21)27)12-17(23-19)25(3)29-4/h6-8,11-12,16,26H,5H2,1-4H3,(H2,21,27).
What are the key properties of 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide?
2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 144793574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).