ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

C18H19ClN4O3 — CID 167801942

IUPACethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnc(-c3ccccc3Cl)nc2)CC1
InChIInChI=1S/C18H19ClN4O3/c1-2-26-18(25)23-9-7-22(8-10-23)17(24)13-11-20-16(21-12-13)14-5-3-4-6-15(14)19/h3-6,11-12H,2,7-10H2,1H3
InChIKeyCMMNSMQPQUVGFD-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.71
Rot. Bonds3

About ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate (PubChem CID 167801942) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
PubChem CID167801942
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Nameethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnc(-c3ccccc3Cl)nc2)CC1
InChIInChI=1S/C18H19ClN4O3/c1-2-26-18(25)23-9-7-22(8-10-23)17(24)13-11-20-16(21-12-13)14-5-3-4-6-15(14)19/h3-6,11-12H,2,7-10H2,1H3
InChIKeyCMMNSMQPQUVGFD-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
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ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 1-[5-(2-chlorophenyl)pyridine-3-carbonyl]piperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate (CID 167801942) is ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cnc(-c3ccccc3Cl)nc2)CC1.
What is the InChIKey of ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is CMMNSMQPQUVGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-2-26-18(25)23-9-7-22(8-10-23)17(24)13-11-20-16(21-12-13)14-5-3-4-6-15(14)19/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 374.83 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 167801942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).