5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide

C16H15F3N4O3 — CID 10133608

IUPAC5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
SMILESCC1=C(C#N)C(c2cccc(C(F)(F)F)c2)N(C(=O)NCCO)C(=O)N1
InChIInChI=1S/C16H15F3N4O3/c1-9-12(8-20)13(10-3-2-4-11(7-10)16(17,18)19)23(15(26)22-9)14(25)21-5-6-24/h2-4,7,13,24H,5-6H2,1H3,(H,21,25)(H,22,26)
InChIKeyROCIXKZORCDMCB-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.27
Rot. Bonds3

About 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide

5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 10133608) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
PubChem CID10133608
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
SMILESCC1=C(C#N)C(c2cccc(C(F)(F)F)c2)N(C(=O)NCCO)C(=O)N1
InChIInChI=1S/C16H15F3N4O3/c1-9-12(8-20)13(10-3-2-4-11(7-10)16(17,18)19)23(15(26)22-9)14(25)21-5-6-24/h2-4,7,13,24H,5-6H2,1H3,(H,21,25)(H,22,26)
InChIKeyROCIXKZORCDMCB-UHFFFAOYSA-N
XLogP2.27
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide?
The IUPAC name of 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide (CID 10133608) is 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide is CC1=C(C#N)C(c2cccc(C(F)(F)F)c2)N(C(=O)NCCO)C(=O)N1.
What is the InChIKey of 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is ROCIXKZORCDMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-9-12(8-20)13(10-3-2-4-11(7-10)16(17,18)19)23(15(26)22-9)14(25)21-5-6-24/h2-4,7,13,24H,5-6H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide?
5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 368.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(2-hydroxyethyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 10133608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).