3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

C21H18F3N3O2 — CID 42914670

IUPAC3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccc(F)c2)NC(=O)N1C1CC1
InChIInChI=1S/C21H18F3N3O2/c1-11-18(20(28)25-14-5-8-16(23)17(24)10-14)19(12-3-2-4-13(22)9-12)26-21(29)27(11)15-6-7-15/h2-5,8-10,15,19H,6-7H2,1H3,(H,25,28)(H,26,29)
InChIKeyFPXZOKKCMARFCM-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.25
Rot. Bonds4

About 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42914670) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
PubChem CID42914670
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccc(F)c2)NC(=O)N1C1CC1
InChIInChI=1S/C21H18F3N3O2/c1-11-18(20(28)25-14-5-8-16(23)17(24)10-14)19(12-3-2-4-13(22)9-12)26-21(29)27(11)15-6-7-15/h2-5,8-10,15,19H,6-7H2,1H3,(H,25,28)(H,26,29)
InChIKeyFPXZOKKCMARFCM-UHFFFAOYSA-N
XLogP4.25
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 9449450
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172
(4S)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7714723
(4S)-4-(3-bromophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1330801
(4S)-4-(3-fluorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7860298
(4S)-N-(3,4-difluorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798466
(6S)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 9449376
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
(4R)-N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337399
N-(3,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908937
4-(2,6-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2922091
(4S)-N-(3,4-difluorophenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158724

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide (CID 42914670) is 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccc(F)c2)NC(=O)N1C1CC1.
What is the InChIKey of 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is FPXZOKKCMARFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-11-18(20(28)25-14-5-8-16(23)17(24)10-14)19(12-3-2-4-13(22)9-12)26-21(29)27(11)15-6-7-15/h2-5,8-10,15,19H,6-7H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42914670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).