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

C19H20N4O3 — CID 123316431

IUPAC4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide
SMILESCCN(C)C(=O)C(C)(O)C#Cc1cccc(-c2ccnc(C(N)=O)n2)c1
InChIInChI=1S/C19H20N4O3/c1-4-23(3)18(25)19(2,26)10-8-13-6-5-7-14(12-13)15-9-11-21-17(22-15)16(20)24/h5-7,9,11-12,26H,4H2,1-3H3,(H2,20,24)
InChIKeyRRPZNCBUXYWMGO-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.82
Rot. Bonds4

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

4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide (PubChem CID 123316431) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide
PubChem CID123316431
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide
SMILESCCN(C)C(=O)C(C)(O)C#Cc1cccc(-c2ccnc(C(N)=O)n2)c1
InChIInChI=1S/C19H20N4O3/c1-4-23(3)18(25)19(2,26)10-8-13-6-5-7-14(12-13)15-9-11-21-17(22-15)16(20)24/h5-7,9,11-12,26H,4H2,1-3H3,(H2,20,24)
InChIKeyRRPZNCBUXYWMGO-UHFFFAOYSA-N
XLogP0.82
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenylpyrimidine-2-carboxamide
CID 68541218
4-(4-ethylphenyl)pyrimidine-2-carboxamide
CID 116903987
1-[4-(3-methylphenyl)pyrimidin-2-yl]ethanone
CID 116901517
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
4-(4-methoxy-3,5-dimethylphenyl)pyrimidine-2-carboxamide
CID 116904079
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrimidine-2-carboxamide
CID 116904054
4-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxamide
CID 130269903
2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
3-(3,3-dimethylbut-1-ynyl)benzamide
CID 69120535
1-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 144793006
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
CID 86603270
ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
CID 131988139

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide (CID 123316431) is 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide is CCN(C)C(=O)C(C)(O)C#Cc1cccc(-c2ccnc(C(N)=O)n2)c1.
What is the InChIKey of 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide?
The InChIKey is RRPZNCBUXYWMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-4-23(3)18(25)19(2,26)10-8-13-6-5-7-14(12-13)15-9-11-21-17(22-15)16(20)24/h5-7,9,11-12,26H,4H2,1-3H3,(H2,20,24).
What are the key properties of 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide?
4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[ethyl(methyl)amino]-3-hydroxy-3-methyl-4-oxobut-1-ynyl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 123316431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).