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

C38H53ClN4O8 — CID 172593713

IUPACethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate
SMILESC.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
InChIInChI=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
InChIKeyKGLGEEWVPKDRSO-UHFFFAOYSA-N
MW729.31 g/mol
LogP8.71
Rot. Bonds13

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 Nameethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate
PubChem CID172593713
Molecular FormulaC38H53ClN4O8
Molecular Weight729.31 g/mol
Exact Mass728.36
IUPAC Nameethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate
SMILESC.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
InChIInChI=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
InChIKeyKGLGEEWVPKDRSO-UHFFFAOYSA-N
XLogP8.71
TPSA135.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.31
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 172593933
ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
CID 172593967
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate
CID 172593416
ethyl N-[2-[bis[(4-methoxyphenyl)methyl]amino]-6-chloro-3-nitro-4-pyridinyl]carbamate
CID 171429787
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 169171407
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 133384169
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877242
methyl 3-[bis[(4-methoxyphenyl)methyl]amino]-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
CID 176803994
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675

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).