ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C19H25ClN4O3 — CID 17036448

IUPACethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(CC)CC2)=NC1c1cccc(Cl)c1
InChIInChI=1S/C19H25ClN4O3/c1-3-23-8-10-24(11-9-23)19-21-16(13-6-5-7-14(20)12-13)15(17(25)22-19)18(26)27-4-2/h5-7,12,15-16H,3-4,8-11H2,1-2H3,(H,21,22,25)
InChIKeyHYNYRLSWKVYECI-UHFFFAOYSA-N
MW392.89 g/mol
LogP1.68
Rot. Bonds4

About ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 17036448) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID17036448
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Nameethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCN(CC)CC2)=NC1c1cccc(Cl)c1
InChIInChI=1S/C19H25ClN4O3/c1-3-23-8-10-24(11-9-23)19-21-16(13-6-5-7-14(20)12-13)15(17(25)22-19)18(26)27-4-2/h5-7,12,15-16H,3-4,8-11H2,1-2H3,(H,21,22,25)
InChIKeyHYNYRLSWKVYECI-UHFFFAOYSA-N
XLogP1.68
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 17036448) is ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N2CCN(CC)CC2)=NC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HYNYRLSWKVYECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-3-23-8-10-24(11-9-23)19-21-16(13-6-5-7-14(20)12-13)15(17(25)22-19)18(26)27-4-2/h5-7,12,15-16H,3-4,8-11H2,1-2H3,(H,21,22,25).
What are the key properties of ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 17036448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).