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

C31H27ClN8O4 — CID 168759153

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

N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 168759153) has the molecular formula C31H27ClN8O4 and a molecular weight of 611.06 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 168759153
• Molecular Formula: C31H27ClN8O4
• Molecular Weight: 611.06 g/mol
• Exact Mass: 610.18
• IUPAC Name: N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NCc2cnn(Cc3ccccc3)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc([N+](=O)[O-])c3o2)N1
• InChI: InChI=1S/C31H27ClN8O4/c1-18-11-12-22(23(32)13-18)27-26(29(41)33-14-21-15-34-39(17-21)16-20-7-4-3-5-8-20)19(2)35-30(37-27)38-31-36-24-9-6-10-25(40(42)43)28(24)44-31/h3-13,15,17,27H,14,16H2,1-2H3,(H,33,41)(H2,35,36,37,38)
• InChIKey: DYUJUAIQKFRMFQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 152.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.06
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide?

The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide (CID 168759153) is N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NCc2cnn(Cc3ccccc3)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc([N+](=O)[O-])c3o2)N1.

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

The InChIKey is DYUJUAIQKFRMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN8O4/c1-18-11-12-22(23(32)13-18)27-26(29(41)33-14-21-15-34-39(17-21)16-20-7-4-3-5-8-20)19(2)35-30(37-27)38-31-36-24-9-6-10-25(40(42)43)28(24)44-31/h3-13,15,17,27H,14,16H2,1-2H3,(H,33,41)(H2,35,36,37,38).

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

N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 611.06 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzylpyrazol-4-yl)methyl]-4-(2-chloro-4-methylphenyl)-6-methyl-2-[(7-nitro-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 168759153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).