2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide

C31H29ClN8O2 — CID 156898872

About 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide (PubChem CID 156898872) has the molecular formula C31H29ClN8O2 and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide
• PubChem CID: 156898872
• Molecular Formula: C31H29ClN8O2
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.21
• IUPAC Name: 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide
• SMILES: CC1=C(C(N)=O)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1Cc1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C31H29ClN8O2/c1-18-11-12-22(23(32)13-18)27-26(29(34)41)19(2)40(17-21-14-35-39(16-21)15-20-7-4-3-5-8-20)30(37-27)38-31-36-25-10-6-9-24(33)28(25)42-31/h3-14,16,27H,15,17,33H2,1-2H3,(H2,34,41)(H,36,37,38)
• InChIKey: VOYZYMNVITWEKI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 140.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide?

The IUPAC name of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide (CID 156898872) is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide is CC1=C(C(N)=O)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1Cc1cnn(Cc2ccccc2)c1.

What is the InChIKey of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide?

The InChIKey is VOYZYMNVITWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN8O2/c1-18-11-12-22(23(32)13-18)27-26(29(34)41)19(2)40(17-21-14-35-39(16-21)15-20-7-4-3-5-8-20)30(37-27)38-31-36-25-10-6-9-24(33)28(25)42-31/h3-14,16,27H,15,17,33H2,1-2H3,(H2,34,41)(H,36,37,38).

What are the key properties of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide?

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide has a molecular weight of 581.08 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-1-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 156898872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).