ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C12H17N5O3S — CID 8706672

IUPACethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncn[nH]2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C12H17N5O3S/c1-3-7-9(10(18)20-4-2)8(16-11(19)15-7)5-21-12-13-6-14-17-12/h6-7H,3-5H2,1-2H3,(H,13,14,17)(H2,15,16,19)/t7-/m1/s1
InChIKeyLRHMMSIYZHABBZ-SSDOTTSWSA-N
MW311.37 g/mol
LogP0.81
Rot. Bonds6

About ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8706672) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8706672
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Nameethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncn[nH]2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C12H17N5O3S/c1-3-7-9(10(18)20-4-2)8(16-11(19)15-7)5-21-12-13-6-14-17-12/h6-7H,3-5H2,1-2H3,(H,13,14,17)(H2,15,16,19)/t7-/m1/s1
InChIKeyLRHMMSIYZHABBZ-SSDOTTSWSA-N
XLogP0.81
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
ethyl 4-ethyl-2-oxo-6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18206280
ethyl (4S)-4-ethyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866791
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166
ethyl (4S)-4-ethyl-6-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7818500
ethyl 6-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24573831
ethyl (4S)-4-ethyl-2-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7837155
ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18292891
ethyl (4S)-4-ethyl-6-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40794669
ethyl 6-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976517
ethyl 4-ethyl-6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777682

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8706672) is ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ncn[nH]2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LRHMMSIYZHABBZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-3-7-9(10(18)20-4-2)8(16-11(19)15-7)5-21-12-13-6-14-17-12/h6-7H,3-5H2,1-2H3,(H,13,14,17)(H2,15,16,19)/t7-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 311.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-2-oxo-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8706672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).