4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine

C28H24Cl2N12O2 — CID 159995285

About 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine

4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine (PubChem CID 159995285) has the molecular formula C28H24Cl2N12O2 and a molecular weight of 631.49 g/mol. Its IUPAC name is 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine
• PubChem CID: 159995285
• Molecular Formula: C28H24Cl2N12O2
• Molecular Weight: 631.49 g/mol
• Exact Mass: 630.15
• IUPAC Name: 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine
• SMILES: Cc1cnc(Nc2ccccc2Cl)nc1-n1cc(N)cn1.Cc1cnc(Nc2ccccc2Cl)nc1-n1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C14H11ClN6O2.C14H13ClN6/c1-9-6-16-14(18-12-5-3-2-4-11(12)15)19-13(9)20-8-10(7-17-20)21(22)23;1-9-6-17-14(19-12-5-3-2-4-11(12)15)20-13(9)21-8-10(16)7-18-21/h2-8H,1H3,(H,16,18,19);2-8H,16H2,1H3,(H,17,19,20)
• InChIKey: OHLUTJLZHYFCBQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 180.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.49
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine?

The IUPAC name of 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine (CID 159995285) is 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine?

The canonical SMILES for 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine is Cc1cnc(Nc2ccccc2Cl)nc1-n1cc(N)cn1.Cc1cnc(Nc2ccccc2Cl)nc1-n1cc([N+](=O)[O-])cn1.

What is the InChIKey of 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine?

The InChIKey is OHLUTJLZHYFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6O2.C14H13ClN6/c1-9-6-16-14(18-12-5-3-2-4-11(12)15)19-13(9)20-8-10(7-17-20)21(22)23;1-9-6-17-14(19-12-5-3-2-4-11(12)15)20-13(9)21-8-10(16)7-18-21/h2-8H,1H3,(H,16,18,19);2-8H,16H2,1H3,(H,17,19,20).

What are the key properties of 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine?

4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine has a molecular weight of 631.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopyrazol-1-yl)-N-(2-chlorophenyl)-5-methylpyrimidin-2-amine;N-(2-chlorophenyl)-5-methyl-4-(4-nitropyrazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 159995285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).