1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol

C33H32Cl2N10O2 — CID 159185117

About 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol

1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 159185117) has the molecular formula C33H32Cl2N10O2 and a molecular weight of 671.59 g/mol. Its IUPAC name is 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol
• PubChem CID: 159185117
• Molecular Formula: C33H32Cl2N10O2
• Molecular Weight: 671.59 g/mol
• Exact Mass: 670.21
• IUPAC Name: 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol
• SMILES: CC(=O)c1ccn(-c2nc(C)cc(Nc3ccc(Cl)cc3)n2)n1.Cc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(C(C)(C)O)n2)n1
• InChI: InChI=1S/C17H18ClN5O.C16H14ClN5O/c1-11-10-15(20-13-6-4-12(18)5-7-13)21-16(19-11)23-9-8-14(22-23)17(2,3)24;1-10-9-15(19-13-5-3-12(17)4-6-13)20-16(18-10)22-8-7-14(21-22)11(2)23/h4-10,24H,1-3H3,(H,19,20,21);3-9H,1-2H3,(H,18,19,20)
• InChIKey: KNJSUXWZCTYDDU-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 148.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol?

The IUPAC name of 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol (CID 159185117) is 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol.

What is the SMILES notation for 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol?

The canonical SMILES for 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol is CC(=O)c1ccn(-c2nc(C)cc(Nc3ccc(Cl)cc3)n2)n1.Cc1cc(Nc2ccc(Cl)cc2)nc(-n2ccc(C(C)(C)O)n2)n1.

What is the InChIKey of 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol?

The InChIKey is KNJSUXWZCTYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O.C16H14ClN5O/c1-11-10-15(20-13-6-4-12(18)5-7-13)21-16(19-11)23-9-8-14(22-23)17(2,3)24;1-10-9-15(19-13-5-3-12(17)4-6-13)20-16(18-10)22-8-7-14(21-22)11(2)23/h4-10,24H,1-3H3,(H,19,20,21);3-9H,1-2H3,(H,18,19,20).

What are the key properties of 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol?

1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 671.59 g/mol, XLogP of 7.17, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]ethanone;2-[1-[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 159185117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).