ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C23H31N3O4 — CID 7337798

IUPACethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cccc(NC(=O)CCC2CCCC2)c1
InChIInChI=1S/C23H31N3O4/c1-4-30-22(28)20-15(2)26(3)23(29)25-21(20)17-10-7-11-18(14-17)24-19(27)13-12-16-8-5-6-9-16/h7,10-11,14,16,21H,4-6,8-9,12-13H2,1-3H3,(H,24,27)(H,25,29)/t21-/m1/s1
InChIKeyFIXVNALWGXIPFZ-OAQYLSRUSA-N
MW413.52 g/mol
LogP4.13
Rot. Bonds7

About ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7337798) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7337798
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cccc(NC(=O)CCC2CCCC2)c1
InChIInChI=1S/C23H31N3O4/c1-4-30-22(28)20-15(2)26(3)23(29)25-21(20)17-10-7-11-18(14-17)24-19(27)13-12-16-8-5-6-9-16/h7,10-11,14,16,21H,4-6,8-9,12-13H2,1-3H3,(H,24,27)(H,25,29)/t21-/m1/s1
InChIKeyFIXVNALWGXIPFZ-OAQYLSRUSA-N
XLogP4.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753228
ethyl (6R)-3,4-dimethyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7294613
ethyl 3,4-dimethyl-6-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876878
ethyl (6R)-6-[3-[(4-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7361179
ethyl 3-(3-cyclopentylpropanoylamino)benzoate
CID 837279
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
ethyl (6R)-6-(3-cyclopentyloxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7472688
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 6-[3-(cyclohexylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3562397
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763376
ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756573

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 7337798) is ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cccc(NC(=O)CCC2CCCC2)c1.
What is the InChIKey of ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FIXVNALWGXIPFZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-30-22(28)20-15(2)26(3)23(29)25-21(20)17-10-7-11-18(14-17)24-19(27)13-12-16-8-5-6-9-16/h7,10-11,14,16,21H,4-6,8-9,12-13H2,1-3H3,(H,24,27)(H,25,29)/t21-/m1/s1.
What are the key properties of ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7337798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).