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

C36H39N3O4 — CID 89272316

IUPACmethyl 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
SMILESC=C(NC(=O)OC)c1ccccc1-c1ccc(Cn2c(CCC)nc(C)c(-c3ccc4c(c3)CCC(C)(C)O4)c2=O)cc1
InChIInChI=1S/C36H39N3O4/c1-7-10-32-37-24(3)33(28-17-18-31-27(21-28)19-20-36(4,5)43-31)34(40)39(32)22-25-13-15-26(16-14-25)30-12-9-8-11-29(30)23(2)38-35(41)42-6/h8-9,11-18,21H,2,7,10,19-20,22H2,1,3-6H3,(H,38,41)
InChIKeyLBEPJGYDKWRAEN-UHFFFAOYSA-N
MW577.73 g/mol
LogP7.32
Rot. Bonds8

About 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

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 (PubChem CID 89272316) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID89272316
Molecular FormulaC36H39N3O4
Molecular Weight577.73 g/mol
Exact Mass577.29
IUPAC Namemethyl 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
SMILESC=C(NC(=O)OC)c1ccccc1-c1ccc(Cn2c(CCC)nc(C)c(-c3ccc4c(c3)CCC(C)(C)O4)c2=O)cc1
InChIInChI=1S/C36H39N3O4/c1-7-10-32-37-24(3)33(28-17-18-31-27(21-28)19-20-36(4,5)43-31)34(40)39(32)22-25-13-15-26(16-14-25)30-12-9-8-11-29(30)23(2)38-35(41)42-6/h8-9,11-18,21H,2,7,10,19-20,22H2,1,3-6H3,(H,38,41)
InChIKeyLBEPJGYDKWRAEN-UHFFFAOYSA-N
XLogP7.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136659065
CID 173484664
CID 173484664
sodium 2-[4-[(5-methoxycarbonyl-2-propyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoate
CID 53323217
5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one
CID 143677339
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate
CID 91928662
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017932
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
2-[4-[[4-ethoxycarbonyl-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15291708
2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964858
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(NC(=O)OC)c1ccccc1-c1ccc(Cn2c(CCC)nc(C)c(-c3ccc4c(c3)CCC(C)(C)O4)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is LBEPJGYDKWRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-7-10-32-37-24(3)33(28-17-18-31-27(21-28)19-20-36(4,5)43-31)34(40)39(32)22-25-13-15-26(16-14-25)30-12-9-8-11-29(30)23(2)38-35(41)42-6/h8-9,11-18,21H,2,7,10,19-20,22H2,1,3-6H3,(H,38,41).
What are the key properties of 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?
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 has a molecular weight of 577.73 g/mol, XLogP of 7.32, 8 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-[[5-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate is sourced from PubChem (CID 89272316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).