N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide

C30H26Cl2N6O3 — CID 162533005

About N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide

N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 162533005) has the molecular formula C30H26Cl2N6O3 and a molecular weight of 589.48 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 162533005
• Molecular Formula: C30H26Cl2N6O3
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.14
• IUPAC Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
• SMILES: CC(C)(NC(=O)c1cnc(Oc2ccc(Cl)cc2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O
• InChI: InChI=1S/C30H26Cl2N6O3/c1-30(2,28(33)40)36-27(39)23-16-34-29(41-22-14-12-21(32)13-15-22)35-26(23)38-17-24(18-6-4-3-5-7-18)25(37-38)19-8-10-20(31)11-9-19/h3-16,24H,17H2,1-2H3,(H2,33,40)(H,36,39)
• InChIKey: BUYOCBFXDGJVHW-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide (CID 162533005) is N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide is CC(C)(NC(=O)c1cnc(Oc2ccc(Cl)cc2)nc1N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O.

What is the InChIKey of N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

The InChIKey is BUYOCBFXDGJVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O3/c1-30(2,28(33)40)36-27(39)23-16-34-29(41-22-14-12-21(32)13-15-22)35-26(23)38-17-24(18-6-4-3-5-7-18)25(37-38)19-8-10-20(31)11-9-19/h3-16,24H,17H2,1-2H3,(H2,33,40)(H,36,39).

What are the key properties of N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide?

N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 589.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162533005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).