6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

C20H16ClF2N3O2 — CID 142597532

IUPAC6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H16ClF2N3O2/c1-11(10-27)24-20(28)18-9-17(12-2-4-14(21)5-3-12)25-19(26-18)13-6-15(22)8-16(23)7-13/h2-9,11,27H,10H2,1H3,(H,24,28)/t11-/m0/s1
InChIKeyBVJRQOLJKFUAKW-NSHDSACASA-N
MW403.82 g/mol
LogP3.85
Rot. Bonds5

About 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 142597532) has the molecular formula C20H16ClF2N3O2 and a molecular weight of 403.82 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
PubChem CID142597532
Molecular FormulaC20H16ClF2N3O2
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H16ClF2N3O2/c1-11(10-27)24-20(28)18-9-17(12-2-4-14(21)5-3-12)25-19(26-18)13-6-15(22)8-16(23)7-13/h2-9,11,27H,10H2,1H3,(H,24,28)/t11-/m0/s1
InChIKeyBVJRQOLJKFUAKW-NSHDSACASA-N
XLogP3.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.85
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-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (CID 142597532) is 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is BVJRQOLJKFUAKW-NSHDSACASA-N. The full InChI is InChI=1S/C20H16ClF2N3O2/c1-11(10-27)24-20(28)18-9-17(12-2-4-14(21)5-3-12)25-19(26-18)13-6-15(22)8-16(23)7-13/h2-9,11,27H,10H2,1H3,(H,24,28)/t11-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 403.82 g/mol, XLogP of 3.85, 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-(3,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 142597532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).