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

C17H19N5O4S — CID 6491837

IUPACmethyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2ncnn2C)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C17H19N5O4S/c1-22-17(18-9-19-22)27-8-12-13(15(23)26-3)14(21-16(24)20-12)10-5-4-6-11(7-10)25-2/h4-7,9,14H,8H2,1-3H3,(H2,20,21,24)
InChIKeyXURBTKTYXWAGDK-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.40
Rot. Bonds6

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

methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6491837) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6491837
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Namemethyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2ncnn2C)NC(=O)NC1c1cccc(OC)c1
InChIInChI=1S/C17H19N5O4S/c1-22-17(18-9-19-22)27-8-12-13(15(23)26-3)14(21-16(24)20-12)10-5-4-6-11(7-10)25-2/h4-7,9,14H,8H2,1-3H3,(H2,20,21,24)
InChIKeyXURBTKTYXWAGDK-UHFFFAOYSA-N
XLogP1.40
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-(3-methoxyphenyl)-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

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-(3,4-dimethoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491786
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
ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55373138
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
methyl 4-(3-methoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920834
methyl (4S)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457463
methyl (4R)-4-(3-methoxyphenyl)-2-oxo-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457117
methyl (4R)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184525
methyl (4S)-4-(3-methoxyphenyl)-6-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457726
methyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 100822861
methyl 6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491805

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl 4-(3-methoxyphenyl)-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 methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2ncnn2C)NC(=O)NC1c1cccc(OC)c1.
What is the InChIKey of methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XURBTKTYXWAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-22-17(18-9-19-22)27-8-12-13(15(23)26-3)14(21-16(24)20-12)10-5-4-6-11(7-10)25-2/h4-7,9,14H,8H2,1-3H3,(H2,20,21,24).
What are the key properties of methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxyphenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6491837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).