6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

C21H19ClFN3O2 — CID 138634126

IUPAC6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESCc1cc(-c2nc(C(=O)N[C@@H](C)CO)cc(-c3ccc(Cl)cc3)n2)ccc1F
InChIInChI=1S/C21H19ClFN3O2/c1-12-9-15(5-8-17(12)23)20-25-18(14-3-6-16(22)7-4-14)10-19(26-20)21(28)24-13(2)11-27/h3-10,13,27H,11H2,1-2H3,(H,24,28)/t13-/m0/s1
InChIKeyWDYBBZIVEGBLKP-ZDUSSCGKSA-N
MW399.85 g/mol
LogP4.02
Rot. Bonds5

About 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 138634126) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
PubChem CID138634126
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESCc1cc(-c2nc(C(=O)N[C@@H](C)CO)cc(-c3ccc(Cl)cc3)n2)ccc1F
InChIInChI=1S/C21H19ClFN3O2/c1-12-9-15(5-8-17(12)23)20-25-18(14-3-6-16(22)7-4-14)10-19(26-20)21(28)24-13(2)11-27/h3-10,13,27H,11H2,1-2H3,(H,24,28)/t13-/m0/s1
InChIKeyWDYBBZIVEGBLKP-ZDUSSCGKSA-N
XLogP4.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (CID 138634126) is 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is Cc1cc(-c2nc(C(=O)N[C@@H](C)CO)cc(-c3ccc(Cl)cc3)n2)ccc1F.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is WDYBBZIVEGBLKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-12-9-15(5-8-17(12)23)20-25-18(14-3-6-16(22)7-4-14)10-19(26-20)21(28)24-13(2)11-27/h3-10,13,27H,11H2,1-2H3,(H,24,28)/t13-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 399.85 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4-fluoro-3-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138634126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).