(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide

C25H22ClFN4O2S — CID 59140110

IUPAC(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide
SMILESCC(=O)N1C(c2cncs2)=N[C@@H](c2ccc(F)cc2Cl)C(C(=O)N[C@@H](C)c2ccccc2)=C1C
InChIInChI=1S/C25H22ClFN4O2S/c1-14(17-7-5-4-6-8-17)29-25(33)22-15(2)31(16(3)32)24(21-12-28-13-34-21)30-23(22)19-10-9-18(27)11-20(19)26/h4-14,23H,1-3H3,(H,29,33)/t14-,23-/m0/s1
InChIKeyGBGZNEXTIBCBRH-PSLXWICFSA-N
MW497.00 g/mol
LogP5.44
Rot. Bonds5

About (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide

(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide (PubChem CID 59140110) has the molecular formula C25H22ClFN4O2S and a molecular weight of 497.00 g/mol. Its IUPAC name is (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide
PubChem CID59140110
Molecular FormulaC25H22ClFN4O2S
Molecular Weight497.00 g/mol
Exact Mass496.11
IUPAC Name(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide
SMILESCC(=O)N1C(c2cncs2)=N[C@@H](c2ccc(F)cc2Cl)C(C(=O)N[C@@H](C)c2ccccc2)=C1C
InChIInChI=1S/C25H22ClFN4O2S/c1-14(17-7-5-4-6-8-17)29-25(33)22-15(2)31(16(3)32)24(21-12-28-13-34-21)30-23(22)19-10-9-18(27)11-20(19)26/h4-14,23H,1-3H3,(H,29,33)/t14-,23-/m0/s1
InChIKeyGBGZNEXTIBCBRH-PSLXWICFSA-N
XLogP5.44
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide (CID 59140110) is (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide is CC(=O)N1C(c2cncs2)=N[C@@H](c2ccc(F)cc2Cl)C(C(=O)N[C@@H](C)c2ccccc2)=C1C.
What is the InChIKey of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide?
The InChIKey is GBGZNEXTIBCBRH-PSLXWICFSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S/c1-14(17-7-5-4-6-8-17)29-25(33)22-15(2)31(16(3)32)24(21-12-28-13-34-21)30-23(22)19-10-9-18(27)11-20(19)26/h4-14,23H,1-3H3,(H,29,33)/t14-,23-/m0/s1.
What are the key properties of (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide?
(4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1S)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 59140110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).