methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate

C34H37N3O4 — CID 89131667

IUPACmethyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
SMILESC=C(NC(=O)OC)c1ccccc1-c1ccc(Cn2c(CCC)nc(C)c(-c3ccc(OC(C)C)cc3)c2=O)cc1
InChIInChI=1S/C34H37N3O4/c1-7-10-31-35-24(5)32(27-17-19-28(20-18-27)41-22(2)3)33(38)37(31)21-25-13-15-26(16-14-25)30-12-9-8-11-29(30)23(4)36-34(39)40-6/h8-9,11-20,22H,4,7,10,21H2,1-3,5-6H3,(H,36,39)
InChIKeyHCVZMVQSYHEXFC-UHFFFAOYSA-N
MW551.69 g/mol
LogP7.00
Rot. Bonds10

About methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate

methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate (PubChem CID 89131667) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
PubChem CID89131667
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Namemethyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
SMILESC=C(NC(=O)OC)c1ccccc1-c1ccc(Cn2c(CCC)nc(C)c(-c3ccc(OC(C)C)cc3)c2=O)cc1
InChIInChI=1S/C34H37N3O4/c1-7-10-31-35-24(5)32(27-17-19-28(20-18-27)41-22(2)3)33(38)37(31)21-25-13-15-26(16-14-25)30-12-9-8-11-29(30)23(4)36-34(39)40-6/h8-9,11-20,22H,4,7,10,21H2,1-3,5-6H3,(H,36,39)
InChIKeyHCVZMVQSYHEXFC-UHFFFAOYSA-N
XLogP7.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[1-[2-[4-[[5-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
CID 89272316
potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59469386
5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one
CID 143677339
methyl 2-[4-[(4,5-dimethyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate;1-methyl-2-[(E)-pent-3-en-2-yl]benzimidazole
CID 143218631
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19036160
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
CID 53323217
6-ethyl-3-[[4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-propylpyrimidin-4-one
CID 143886723
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
ethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylate
CID 11799213

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate?
The IUPAC name of methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate (CID 89131667) is methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate?
The canonical SMILES for methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate is C=C(NC(=O)OC)c1ccccc1-c1ccc(Cn2c(CCC)nc(C)c(-c3ccc(OC(C)C)cc3)c2=O)cc1.
What is the InChIKey of methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate?
The InChIKey is HCVZMVQSYHEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-7-10-31-35-24(5)32(27-17-19-28(20-18-27)41-22(2)3)33(38)37(31)21-25-13-15-26(16-14-25)30-12-9-8-11-29(30)23(4)36-34(39)40-6/h8-9,11-20,22H,4,7,10,21H2,1-3,5-6H3,(H,36,39).
What are the key properties of methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate?
methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate has a molecular weight of 551.69 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate is sourced from PubChem (CID 89131667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).