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

C18H21N5O3S — CID 7457639

IUPACethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnn2C)NC(=O)N[C@H]1c1ccccc1C
InChIInChI=1S/C18H21N5O3S/c1-4-26-16(24)14-13(9-27-18-19-10-20-23(18)3)21-17(25)22-15(14)12-8-6-5-7-11(12)2/h5-8,10,15H,4,9H2,1-3H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyOLYWAMDCQOUEGE-HNNXBMFYSA-N
MW387.47 g/mol
LogP2.09
Rot. Bonds6

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

ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7457639) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7457639
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Nameethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2ncnn2C)NC(=O)N[C@H]1c1ccccc1C
InChIInChI=1S/C18H21N5O3S/c1-4-26-16(24)14-13(9-27-18-19-10-20-23(18)3)21-17(25)22-15(14)12-8-6-5-7-11(12)2/h5-8,10,15H,4,9H2,1-3H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyOLYWAMDCQOUEGE-HNNXBMFYSA-N
XLogP2.09
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (4R)-4-(2,4-dimethylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457632
methyl (4S)-4-(4-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457626
methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491837
ethyl (4S)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7873701
ethyl (4S)-4-(4-methylphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457691
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795
ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432242
ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3105311
ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42887358
ethyl 4-(2,5-dimethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915796
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl (4R)-6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666716

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7457639) is ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2ncnn2C)NC(=O)N[C@H]1c1ccccc1C.
What is the InChIKey of ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OLYWAMDCQOUEGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-4-26-16(24)14-13(9-27-18-19-10-20-23(18)3)21-17(25)22-15(14)12-8-6-5-7-11(12)2/h5-8,10,15H,4,9H2,1-3H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-methylphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7457639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).