methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate

C24H35N3O6 — CID 170266628

IUPACmethyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate
SMILESCCC1(C)CC(=O)N([C@H](CCOC)c2cccc(C(=O)OC)c2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H35N3O6/c1-8-24(5)15-19(28)27(21(26-24)25-22(30)33-23(2,3)4)18(12-13-31-6)16-10-9-11-17(14-16)20(29)32-7/h9-11,14,18H,8,12-13,15H2,1-7H3,(H,25,26,30)/t18-,24?/m1/s1
InChIKeyVDIWTSBCCDULIB-QFADGXAASA-N
MW461.56 g/mol
LogP3.83
Rot. Bonds7

About methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate

methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate (PubChem CID 170266628) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate
PubChem CID170266628
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Namemethyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate
SMILESCCC1(C)CC(=O)N([C@H](CCOC)c2cccc(C(=O)OC)c2)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H35N3O6/c1-8-24(5)15-19(28)27(21(26-24)25-22(30)33-23(2,3)4)18(12-13-31-6)16-10-9-11-17(14-16)20(29)32-7/h9-11,14,18H,8,12-13,15H2,1-7H3,(H,25,26,30)/t18-,24?/m1/s1
InChIKeyVDIWTSBCCDULIB-QFADGXAASA-N
XLogP3.83
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707524
3-[1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)benzamide
CID 170158802
tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
CID 125498788
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
3-[(1R)-1-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2R)-6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707566
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid
CID 123598789
methyl 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 163222215
3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]benzamide
CID 166707665
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 166705673

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate?
The IUPAC name of methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate (CID 170266628) is methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate.
What is the SMILES notation for methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate?
The canonical SMILES for methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate is CCC1(C)CC(=O)N([C@H](CCOC)c2cccc(C(=O)OC)c2)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate?
The InChIKey is VDIWTSBCCDULIB-QFADGXAASA-N. The full InChI is InChI=1S/C24H35N3O6/c1-8-24(5)15-19(28)27(21(26-24)25-22(30)33-23(2,3)4)18(12-13-31-6)16-10-9-11-17(14-16)20(29)32-7/h9-11,14,18H,8,12-13,15H2,1-7H3,(H,25,26,30)/t18-,24?/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate?
methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate has a molecular weight of 461.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[4-ethyl-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-3-methoxypropyl]benzoate is sourced from PubChem (CID 170266628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).