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

C23H20ClFN4OS — CID 68522850

IUPAC(4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](c2ccc(F)cc2Cl)N=C(c2cncs2)N1
InChIInChI=1S/C23H20ClFN4OS/c1-13(15-6-4-3-5-7-15)28-23(30)20-14(2)27-22(19-11-26-12-31-19)29-21(20)17-9-8-16(25)10-18(17)24/h3-13,21H,1-2H3,(H,27,29)(H,28,30)/t13-,21-/m1/s1
InChIKeyGGBFBOWBARYEIB-LRTDBIEQSA-N
MW454.96 g/mol
LogP5.18
Rot. Bonds5

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

(4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 68522850) has the molecular formula C23H20ClFN4OS and a molecular weight of 454.96 g/mol. Its IUPAC name is (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID68522850
Molecular FormulaC23H20ClFN4OS
Molecular Weight454.96 g/mol
Exact Mass454.10
IUPAC Name(4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](c2ccc(F)cc2Cl)N=C(c2cncs2)N1
InChIInChI=1S/C23H20ClFN4OS/c1-13(15-6-4-3-5-7-15)28-23(30)20-14(2)27-22(19-11-26-12-31-19)29-21(20)17-9-8-16(25)10-18(17)24/h3-13,21H,1-2H3,(H,27,29)(H,28,30)/t13-,21-/m1/s1
InChIKeyGGBFBOWBARYEIB-LRTDBIEQSA-N
XLogP5.18
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 68522850) is (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](c2ccc(F)cc2Cl)N=C(c2cncs2)N1.
What is the InChIKey of (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is GGBFBOWBARYEIB-LRTDBIEQSA-N. The full InChI is InChI=1S/C23H20ClFN4OS/c1-13(15-6-4-3-5-7-15)28-23(30)20-14(2)27-22(19-11-26-12-31-19)29-21(20)17-9-8-16(25)10-18(17)24/h3-13,21H,1-2H3,(H,27,29)(H,28,30)/t13-,21-/m1/s1.
What are the key properties of (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide?
(4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloro-4-fluorophenyl)-6-methyl-N-[(1R)-1-phenylethyl]-2-(1,3-thiazol-5-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 68522850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).