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

C18H19ClN4O4 — CID 110332311

IUPACethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)CC1
InChIInChI=1S/C18H19ClN4O4/c1-2-27-18(26)23-9-7-22(8-10-23)16(24)15-11-14(20-17(25)21-15)12-3-5-13(19)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,20,21,25)
InChIKeyCIPKUIJQFBRCGT-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.00
Rot. Bonds3

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

ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate (PubChem CID 110332311) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
PubChem CID110332311
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Nameethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)CC1
InChIInChI=1S/C18H19ClN4O4/c1-2-27-18(26)23-9-7-22(8-10-23)16(24)15-11-14(20-17(25)21-15)12-3-5-13(19)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,20,21,25)
InChIKeyCIPKUIJQFBRCGT-UHFFFAOYSA-N
XLogP2.00
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-6-(piperidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332289
ethyl 4-[4-(2,5-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate
CID 110332427
4-(4-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110295361
4-(4-methylphenyl)-6-(4-methylpiperidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332158
6-(4-methylpiperazine-1-carbonyl)-4-phenyl-1H-pyrimidin-2-one
CID 110332074
6-(4-benzylpiperazine-1-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
CID 110332244
4-[4-(3,4-dimethylphenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carbaldehyde
CID 110332553
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
CID 3236650
ethyl 4-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperazine-1-carboxylate
CID 42536529
4-(2,5-dimethylphenyl)-6-(pyrrolidine-1-carbonyl)-1H-pyrimidin-2-one
CID 110332406
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate (CID 110332311) is ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
The InChIKey is CIPKUIJQFBRCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-2-27-18(26)23-9-7-22(8-10-23)16(24)15-11-14(20-17(25)21-15)12-3-5-13(19)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,20,21,25).
What are the key properties of ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 390.83 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorophenyl)-2-oxo-1H-pyrimidine-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 110332311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).