6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide

C21H20ClN7O — CID 165389665

About 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide

6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 165389665) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
• PubChem CID: 165389665
• Molecular Formula: C21H20ClN7O
• Molecular Weight: 421.89 g/mol
• Exact Mass: 421.14
• IUPAC Name: 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cnn(C)c2)n1)c1cnn(C)c1
• InChI: InChI=1S/C21H20ClN7O/c1-13(15-9-23-28(2)11-15)25-21(30)19-8-18(14-4-6-17(22)7-5-14)26-20(27-19)16-10-24-29(3)12-16/h4-13H,1-3H3,(H,25,30)/t13-/m0/s1
• InChIKey: MXZHATNVZJLUMR-ZDUSSCGKSA-N
• XLogP: 3.42
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.89
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide (CID 165389665) is 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cnn(C)c2)n1)c1cnn(C)c1.

What is the InChIKey of 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide?

The InChIKey is MXZHATNVZJLUMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-13(15-9-23-28(2)11-15)25-21(30)19-8-18(14-4-6-17(22)7-5-14)26-20(27-19)16-10-24-29(3)12-16/h4-13H,1-3H3,(H,25,30)/t13-/m0/s1.

What are the key properties of 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide?

6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 165389665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).