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

C20H27N3O4 — CID 42753228

IUPACethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(NC(=O)CC(C)C)c1
InChIInChI=1S/C20H27N3O4/c1-6-27-19(25)17-13(4)23(5)20(26)22-18(17)14-8-7-9-15(11-14)21-16(24)10-12(2)3/h7-9,11-12,18H,6,10H2,1-5H3,(H,21,24)(H,22,26)
InChIKeyPAZRCCNQJSVSKO-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.20
Rot. Bonds6

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

ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753228) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753228
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(NC(=O)CC(C)C)c1
InChIInChI=1S/C20H27N3O4/c1-6-27-19(25)17-13(4)23(5)20(26)22-18(17)14-8-7-9-15(11-14)21-16(24)10-12(2)3/h7-9,11-12,18H,6,10H2,1-5H3,(H,21,24)(H,22,26)
InChIKeyPAZRCCNQJSVSKO-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (6R)-3,4-dimethyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 7294613
ethyl (6R)-6-[3-(3-cyclopentylpropanoylamino)phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7337798
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 (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753524
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753522
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
2-methylpropyl (6R)-3,4-dimethyl-6-[3-(pentanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7260725
2-methylpropyl 6-[3-(hexanoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3885668
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42753228) is ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(NC(=O)CC(C)C)c1.
What is the InChIKey of ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PAZRCCNQJSVSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-27-19(25)17-13(4)23(5)20(26)22-18(17)14-8-7-9-15(11-14)21-16(24)10-12(2)3/h7-9,11-12,18H,6,10H2,1-5H3,(H,21,24)(H,22,26).
What are the key properties of ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).