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

C23H33N3O4 — CID 42753486

IUPACethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1ccc(C2NC(=O)N(CCCC)C(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C23H33N3O4/c1-5-8-10-19(27)24-18-13-11-17(12-14-18)21-20(22(28)30-7-3)16(4)26(15-9-6-2)23(29)25-21/h11-14,21H,5-10,15H2,1-4H3,(H,24,27)(H,25,29)
InChIKeyVMIRNRCBTTZXQP-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.52
Rot. Bonds10

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

ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753486) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753486
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nameethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCC(=O)Nc1ccc(C2NC(=O)N(CCCC)C(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C23H33N3O4/c1-5-8-10-19(27)24-18-13-11-17(12-14-18)21-20(22(28)30-7-3)16(4)26(15-9-6-2)23(29)25-21/h11-14,21H,5-10,15H2,1-4H3,(H,24,27)(H,25,29)
InChIKeyVMIRNRCBTTZXQP-UHFFFAOYSA-N
XLogP4.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[4-(butanoylamino)phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3275530
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756561
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753505
ethyl 3-ethyl-4-methyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753087
methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7347413
ethyl 3,4-dimethyl-2-sulfanylidene-6-[4-(tetradecanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4290828
ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661004
ethyl (6R)-6-(4-acetamidophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 809972
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl 3-butyl-4-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 18171054
ethyl (6R)-6-[4-(cyclohexanecarbonylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42753486) is ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCC(=O)Nc1ccc(C2NC(=O)N(CCCC)C(C)=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VMIRNRCBTTZXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-5-8-10-19(27)24-18-13-11-17(12-14-18)21-20(22(28)30-7-3)16(4)26(15-9-6-2)23(29)25-21/h11-14,21H,5-10,15H2,1-4H3,(H,24,27)(H,25,29).
What are the key properties of ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).