methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate

C29H24ClF3N4O7 — CID 172593933

About methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate

methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 172593933) has the molecular formula C29H24ClF3N4O7 and a molecular weight of 632.98 g/mol. Its IUPAC name is methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
• PubChem CID: 172593933
• Molecular Formula: C29H24ClF3N4O7
• Molecular Weight: 632.98 g/mol
• Exact Mass: 632.13
• IUPAC Name: methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
• SMILES: COC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C29H24ClF3N4O7/c1-42-20-8-4-17(5-9-20)14-35(15-18-6-10-21(43-2)11-7-18)26-24(28(39)44-3)27(38)36(16-34-26)25-22(30)12-19(29(31,32)33)13-23(25)37(40)41/h4-13,16H,14-15H2,1-3H3
• InChIKey: GITZSYVNCNHHKQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 126.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.98
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
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 methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?

The IUPAC name of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate (CID 172593933) is methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate is COC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(Cl)cc(C(F)(F)F)cc2[N+](=O)[O-])c1=O.

What is the InChIKey of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?

The InChIKey is GITZSYVNCNHHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N4O7/c1-42-20-8-4-17(5-9-20)14-35(15-18-6-10-21(43-2)11-7-18)26-24(28(39)44-3)27(38)36(16-34-26)25-22(30)12-19(29(31,32)33)13-23(25)37(40)41/h4-13,16H,14-15H2,1-3H3.

What are the key properties of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?

methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 632.98 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 172593933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).