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

C22H29N5O4S — CID 24677607

IUPACethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2n[nH]c(CCC3CCCC3)n2)NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C22H29N5O4S/c1-3-30-20(28)18-15(23-21(29)25-19(18)16-10-8-13(2)31-16)12-32-22-24-17(26-27-22)11-9-14-6-4-5-7-14/h8,10,14,19H,3-7,9,11-12H2,1-2H3,(H2,23,25,29)(H,24,26,27)
InChIKeyNCRHWCCUMJQBLO-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.79
Rot. Bonds9

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

ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24677607) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24677607
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Nameethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2n[nH]c(CCC3CCCC3)n2)NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C22H29N5O4S/c1-3-30-20(28)18-15(23-21(29)25-19(18)16-10-8-13(2)31-16)12-32-22-24-17(26-27-22)11-9-14-6-4-5-7-14/h8,10,14,19H,3-7,9,11-12H2,1-2H3,(H2,23,25,29)(H,24,26,27)
InChIKeyNCRHWCCUMJQBLO-UHFFFAOYSA-N
XLogP3.79
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24677607) is ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2n[nH]c(CCC3CCCC3)n2)NC(=O)NC1c1ccc(C)o1.
What is the InChIKey of ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NCRHWCCUMJQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-3-30-20(28)18-15(23-21(29)25-19(18)16-10-8-13(2)31-16)12-32-22-24-17(26-27-22)11-9-14-6-4-5-7-14/h8,10,14,19H,3-7,9,11-12H2,1-2H3,(H2,23,25,29)(H,24,26,27).
What are the key properties of ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24677607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).