ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H22ClN5O4S — CID 24577734

IUPACethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nncn2-c2ccccc2OC)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O4S/c1-3-33-21(30)19-16(26-22(31)27-20(19)14-8-10-15(24)11-9-14)12-34-23-28-25-13-29(23)17-6-4-5-7-18(17)32-2/h4-11,13,20H,3,12H2,1-2H3,(H2,26,27,31)
InChIKeySOJINBCBLDZMCC-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.89
Rot. Bonds8

About ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24577734) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24577734
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nncn2-c2ccccc2OC)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O4S/c1-3-33-21(30)19-16(26-22(31)27-20(19)14-8-10-15(24)11-9-14)12-34-23-28-25-13-29(23)17-6-4-5-7-18(17)32-2/h4-11,13,20H,3,12H2,1-2H3,(H2,26,27,31)
InChIKeySOJINBCBLDZMCC-UHFFFAOYSA-N
XLogP3.89
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24577734) is ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nncn2-c2ccccc2OC)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SOJINBCBLDZMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-3-33-21(30)19-16(26-22(31)27-20(19)14-8-10-15(24)11-9-14)12-34-23-28-25-13-29(23)17-6-4-5-7-18(17)32-2/h4-11,13,20H,3,12H2,1-2H3,(H2,26,27,31).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 499.98 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24577734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).