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

C20H23ClN6O3S — CID 27763506

IUPACethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)NC(=O)NC1
InChIInChI=1S/C20H23ClN6O3S/c1-2-30-17(28)13-11-22-18(29)23-15(13)12-31-20-25-24-19(26-9-5-6-10-26)27(20)16-8-4-3-7-14(16)21/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,22,23,29)
InChIKeyAEOFENCJRZTTMB-UHFFFAOYSA-N
MW462.96 g/mol
LogP2.74
Rot. Bonds7

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

ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27763506) has the molecular formula C20H23ClN6O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27763506
Molecular FormulaC20H23ClN6O3S
Molecular Weight462.96 g/mol
Exact Mass462.12
IUPAC Nameethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)NC(=O)NC1
InChIInChI=1S/C20H23ClN6O3S/c1-2-30-17(28)13-11-22-18(29)23-15(13)12-31-20-25-24-19(26-9-5-6-10-26)27(20)16-8-4-3-7-14(16)21/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,22,23,29)
InChIKeyAEOFENCJRZTTMB-UHFFFAOYSA-N
XLogP2.74
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 29400345
ethyl 6-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55393279
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ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862737
ethyl 6-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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CID 27763295
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CID 71891914
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CID 46810576
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27763506) is ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AEOFENCJRZTTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O3S/c1-2-30-17(28)13-11-22-18(29)23-15(13)12-31-20-25-24-19(26-9-5-6-10-26)27(20)16-8-4-3-7-14(16)21/h3-4,7-8H,2,5-6,9-12H2,1H3,(H2,22,23,29).
What are the key properties of ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.96 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27763506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).