6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide

C23H16Cl2FN5O — CID 165389701

IUPAC6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cnc(Cl)nc2)n1)c1cccc(F)c1
InChIInChI=1S/C23H16Cl2FN5O/c1-13(15-3-2-4-18(26)9-15)29-22(32)20-10-19(14-5-7-17(24)8-6-14)30-21(31-20)16-11-27-23(25)28-12-16/h2-13H,1H3,(H,29,32)/t13-/m0/s1
InChIKeyWJLICKKXURZSDF-ZDUSSCGKSA-N
MW468.32 g/mol
LogP5.54
Rot. Bonds5

About 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide

6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 165389701) has the molecular formula C23H16Cl2FN5O and a molecular weight of 468.32 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID165389701
Molecular FormulaC23H16Cl2FN5O
Molecular Weight468.32 g/mol
Exact Mass467.07
IUPAC Name6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cnc(Cl)nc2)n1)c1cccc(F)c1
InChIInChI=1S/C23H16Cl2FN5O/c1-13(15-3-2-4-18(26)9-15)29-22(32)20-10-19(14-5-7-17(24)8-6-14)30-21(31-20)16-11-27-23(25)28-12-16/h2-13H,1H3,(H,29,32)/t13-/m0/s1
InChIKeyWJLICKKXURZSDF-ZDUSSCGKSA-N
XLogP5.54
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-2-(2-fluoro-4-pyridinyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]pyrimidine-4-carboxamide
CID 175427748
N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 165389673
6-(4-chlorophenyl)-N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-pyridin-4-ylpyrimidine-4-carboxamide
CID 175427759
2-(4-chlorophenyl)-6-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)pyrimidine-4-carboxamide
CID 138634130
5-chloro-N-[1-(3-fluorophenyl)ethyl]pyrazine-2-carboxamide
CID 107236590
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
CID 165389665
5-amino-N-[1-(3-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 81317430
N-[1-(3-fluorophenyl)ethyl]-2H-triazole-4-carboxamide
CID 47334811
6-(4-chlorophenyl)-N-[1-(2-cyano-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 175427756
5-chloro-N-[1-(3-fluorophenyl)ethyl]-6-(methylamino)pyridine-3-carboxamide
CID 62174665
5-chloro-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 60674500
2-chloro-6-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 138634227

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide (CID 165389701) is 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cnc(Cl)nc2)n1)c1cccc(F)c1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is WJLICKKXURZSDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O/c1-13(15-3-2-4-18(26)9-15)29-22(32)20-10-19(14-5-7-17(24)8-6-14)30-21(31-20)16-11-27-23(25)28-12-16/h2-13H,1H3,(H,29,32)/t13-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide?
6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 468.32 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(2-chloropyrimidin-5-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 165389701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).