ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate

C20H24N4O4 — CID 110332427

IUPACethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cc(C)ccc3C)nc(=O)[nH]2)CC1
InChIInChI=1S/C20H24N4O4/c1-4-28-20(27)24-9-7-23(8-10-24)18(25)17-12-16(21-19(26)22-17)15-11-13(2)5-6-14(15)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,21,22,26)
InChIKeyCRDVNPKNZPBEHY-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.97
Rot. Bonds3

About ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate

ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate (PubChem CID 110332427) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
PubChem CID110332427
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nameethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3cc(C)ccc3C)nc(=O)[nH]2)CC1
InChIInChI=1S/C20H24N4O4/c1-4-28-20(27)24-9-7-23(8-10-24)18(25)17-12-16(21-19(26)22-17)15-11-13(2)5-6-14(15)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,21,22,26)
InChIKeyCRDVNPKNZPBEHY-UHFFFAOYSA-N
XLogP1.97
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332406
ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
CID 110332311
4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde
CID 110332553
4-(4-methylphenyl)-6-(4-methylpiperidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332158
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
6-(4-methylpiperazine-1-carbonyl)-4-phenyl-1H-pyrimidin-2-one
CID 110332074
4-(4-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110295361
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004
ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 3904099
ethyl 4-[2-(2-fluorophenyl)-6-methylquinoline-4-carbonyl]piperazine-1-carboxylate
CID 42749933
ethyl 4-[5-(2,5-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate (CID 110332427) is ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3cc(C)ccc3C)nc(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
The InChIKey is CRDVNPKNZPBEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-28-20(27)24-9-7-23(8-10-24)18(25)17-12-16(21-19(26)22-17)15-11-13(2)5-6-14(15)3/h5-6,11-12H,4,7-10H2,1-3H3,(H,21,22,26).
What are the key properties of ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 110332427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).