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

C26H31N3O4 — CID 42661168

IUPACethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)CC)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C26H31N3O4/c1-4-7-16-29-24(18-12-9-8-10-13-18)22(25(31)33-6-3)23(28-26(29)32)19-14-11-15-20(17-19)27-21(30)5-2/h8-15,17,23H,4-7,16H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyNBDAVKDGVZXKHX-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.88
Rot. Bonds9

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

ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661168) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661168
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)CC)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C26H31N3O4/c1-4-7-16-29-24(18-12-9-8-10-13-18)22(25(31)33-6-3)23(28-26(29)32)19-14-11-15-20(17-19)27-21(30)5-2/h8-15,17,23H,4-7,16H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyNBDAVKDGVZXKHX-UHFFFAOYSA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661189
ethyl (6S)-3-butyl-6-[3-(butylcarbamoylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92958154
ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756573
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661630
ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661188
ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98401369
ethyl 3-butyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661204
ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 3943964
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(2-phenylbutanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661195
ethyl 3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661200
ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411054
ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756598

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42661168) is ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)CC)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NBDAVKDGVZXKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-7-16-29-24(18-12-9-8-10-13-18)22(25(31)33-6-3)23(28-26(29)32)19-14-11-15-20(17-19)27-21(30)5-2/h8-15,17,23H,4-7,16H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).