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

C16H16FN5O3S — CID 3950273

IUPACmethyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O3S/c1-22-8-18-21-16(22)26-7-11-12(14(23)25-2)13(20-15(24)19-11)9-3-5-10(17)6-4-9/h3-6,8,13H,7H2,1-2H3,(H2,19,20,24)
InChIKeyODBFIETYTAPCIQ-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.53
Rot. Bonds5

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

methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3950273) has the molecular formula C16H16FN5O3S and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3950273
Molecular FormulaC16H16FN5O3S
Molecular Weight377.40 g/mol
Exact Mass377.10
IUPAC Namemethyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O3S/c1-22-8-18-21-16(22)26-7-11-12(14(23)25-2)13(20-15(24)19-11)9-3-5-10(17)6-4-9/h3-6,8,13H,7H2,1-2H3,(H2,19,20,24)
InChIKeyODBFIETYTAPCIQ-UHFFFAOYSA-N
XLogP1.53
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3950273) is methyl 4-(4-fluorophenyl)-6-[(4-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-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nncn2C)NC(=O)NC1c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ODBFIETYTAPCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3S/c1-22-8-18-21-16(22)26-7-11-12(14(23)25-2)13(20-15(24)19-11)9-3-5-10(17)6-4-9/h3-6,8,13H,7H2,1-2H3,(H2,19,20,24).
What are the key properties of methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3950273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).