ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate

C38H53ClN4O8 — CID 172593713

About ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate

ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 172593713) has the molecular formula C38H53ClN4O8 and a molecular weight of 729.31 g/mol. Its IUPAC name is ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate
• PubChem CID: 172593713
• Molecular Formula: C38H53ClN4O8
• Molecular Weight: 729.31 g/mol
• Exact Mass: 728.36
• IUPAC Name: ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate
• SMILES: C.CC.CC.CC.COCCc1cc(Cl)c(-n2cnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c(C(=O)OC)c2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H31ClN4O8.3C2H6.CH4/c1-41-14-13-22-15-25(32)28(26(16-22)36(39)40)35-19-33-29(27(30(35)37)31(38)44-4)34(17-20-5-9-23(42-2)10-6-20)18-21-7-11-24(43-3)12-8-21;3*1-2;/h5-12,15-16,19H,13-14,17-18H2,1-4H3;3*1-2H3;1H4
• InChIKey: KGLGEEWVPKDRSO-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 135.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.31
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate?

The IUPAC name of ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate (CID 172593713) is ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate.

What is the SMILES notation for ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate?

The canonical SMILES for ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate is C.CC.CC.CC.COCCc1cc(Cl)c(-n2cnc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c(C(=O)OC)c2=O)c([N+](=O)[O-])c1.

What is the InChIKey of ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate?

The InChIKey is KGLGEEWVPKDRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O8.3C2H6.CH4/c1-41-14-13-22-15-25(32)28(26(16-22)36(39)40)35-19-33-29(27(30(35)37)31(38)44-4)34(17-20-5-9-23(42-2)10-6-20)18-21-7-11-24(43-3)12-8-21;3*1-2;/h5-12,15-16,19H,13-14,17-18H2,1-4H3;3*1-2H3;1H4.

What are the key properties of ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate?

ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 729.31 g/mol, XLogP of 8.71, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 172593713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).