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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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).