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

C33H37ClF3N3O5 — CID 172593967

IUPACethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
SMILESC.CC.COC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(C)cc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C30H27ClF3N3O5.C2H6.CH4/c1-18-13-21(30(32,33)34)14-24(31)26(18)37-17-35-27(25(28(37)38)29(39)42-4)36(15-19-5-9-22(40-2)10-6-19)16-20-7-11-23(41-3)12-8-20;1-2;/h5-14,17H,15-16H2,1-4H3;1-2H3;1H4
InChIKeyZJCMUQDUZJTYLO-UHFFFAOYSA-N
MW648.12 g/mol
LogP7.89
Rot. Bonds9

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

ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 172593967) has the molecular formula C33H37ClF3N3O5 and a molecular weight of 648.12 g/mol. Its IUPAC name is ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
PubChem CID172593967
Molecular FormulaC33H37ClF3N3O5
Molecular Weight648.12 g/mol
Exact Mass647.24
IUPAC Nameethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate
SMILESC.CC.COC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(C)cc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C30H27ClF3N3O5.C2H6.CH4/c1-18-13-21(30(32,33)34)14-24(31)26(18)37-17-35-27(25(28(37)38)29(39)42-4)36(15-19-5-9-22(40-2)10-6-19)16-20-7-11-23(41-3)12-8-20;1-2;/h5-14,17H,15-16H2,1-4H3;1-2H3;1H4
InChIKeyZJCMUQDUZJTYLO-UHFFFAOYSA-N
XLogP7.89
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.12
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[4-(2-hydroxyethyl)-2,6-dimethylphenyl]-6-oxopyrimidine-5-carboxylate
CID 172593416
ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-4-(2-methoxyethyl)-6-nitrophenyl]-6-oxopyrimidine-5-carboxylate
CID 172593713
methyl 4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxopyrimidine-5-carboxylate
CID 172594106
(2S)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2110344
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 14280199
methyl 3-[bis[(4-methoxyphenyl)methyl]amino]-5,6,7,8-tetrahydroquinoxaline-2-carboxylate
CID 176803994
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-methoxybenzoate
CID 1477319
N-ethyl-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 138519666
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 3702021
2-chloro-6-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyridine
CID 102715155
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200

Frequently Asked Questions

What is the IUPAC name of ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate (CID 172593967) is ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate is C.CC.COC(=O)c1c(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)ncn(-c2c(C)cc(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is ZJCMUQDUZJTYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O5.C2H6.CH4/c1-18-13-21(30(32,33)34)14-24(31)26(18)37-17-35-27(25(28(37)38)29(39)42-4)36(15-19-5-9-22(40-2)10-6-19)16-20-7-11-23(41-3)12-8-20;1-2;/h5-14,17H,15-16H2,1-4H3;1-2H3;1H4.
What are the key properties of ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate?
ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 648.12 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[2-chloro-6-methyl-4-(trifluoromethyl)phenyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 172593967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).