N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid

C53H63Cl3N12O4 — CID 158231606

About N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid

N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 158231606) has the molecular formula C53H63Cl3N12O4 and a molecular weight of 1038.53 g/mol. Its IUPAC name is N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid
• PubChem CID: 158231606
• Molecular Formula: C53H63Cl3N12O4
• Molecular Weight: 1038.53 g/mol
• Exact Mass: 1036.42
• IUPAC Name: N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid
• SMILES: CC(C)c1ncncc1-c1nc2ccc(Cl)cc2n1C1CC1.CC(C)c1ncncc1C(=O)Nc1ccc(Cl)cc1NC1CC1.CC(C)c1ncncc1C(=O)O.CCO.Nc1ccc(Cl)cc1NC1CC1
• InChI: InChI=1S/C17H19ClN4O.C17H17ClN4.C9H11ClN2.C8H10N2O2.C2H6O/c1-10(2)16-13(8-19-9-20-16)17(23)22-14-6-3-11(18)7-15(14)21-12-4-5-12;1-10(2)16-13(8-19-9-20-16)17-21-14-6-3-11(18)7-15(14)22(17)12-4-5-12;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-5(2)7-6(8(11)12)3-9-4-10-7;1-2-3/h3,6-10,12,21H,4-5H2,1-2H3,(H,22,23);3,6-10,12H,4-5H2,1-2H3;1,4-5,7,12H,2-3,11H2;3-5H,1-2H3,(H,11,12);3H,2H2,1H3
• InChIKey: GELGFGYZTXQDJA-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 231.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1038.53
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid?

The IUPAC name of N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid (CID 158231606) is N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid.

What is the SMILES notation for N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid?

The canonical SMILES for N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1ncncc1-c1nc2ccc(Cl)cc2n1C1CC1.CC(C)c1ncncc1C(=O)Nc1ccc(Cl)cc1NC1CC1.CC(C)c1ncncc1C(=O)O.CCO.Nc1ccc(Cl)cc1NC1CC1.

What is the InChIKey of N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid?

The InChIKey is GELGFGYZTXQDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O.C17H17ClN4.C9H11ClN2.C8H10N2O2.C2H6O/c1-10(2)16-13(8-19-9-20-16)17(23)22-14-6-3-11(18)7-15(14)21-12-4-5-12;1-10(2)16-13(8-19-9-20-16)17-21-14-6-3-11(18)7-15(14)22(17)12-4-5-12;10-6-1-4-8(11)9(5-6)12-7-2-3-7;1-5(2)7-6(8(11)12)3-9-4-10-7;1-2-3/h3,6-10,12,21H,4-5H2,1-2H3,(H,22,23);3,6-10,12H,4-5H2,1-2H3;1,4-5,7,12H,2-3,11H2;3-5H,1-2H3,(H,11,12);3H,2H2,1H3.

What are the key properties of N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid?

N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 1038.53 g/mol, XLogP of 12.48, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(cyclopropylamino)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide;4-chloro-2-N-cyclopropylbenzene-1,2-diamine;6-chloro-1-cyclopropyl-2-(4-propan-2-ylpyrimidin-5-yl)benzimidazole;ethanol;4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 158231606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).