1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea

C16H16N4O5S — CID 13472956

IUPAC1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
SMILESC#CCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C16H16N4O5S/c1-4-9-25-12-7-5-6-8-13(12)26(22,23)20-16(21)19-15-17-11(2)10-14(18-15)24-3/h1,5-8,10H,9H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyBMTPWFPXOAARRQ-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.32
Rot. Bonds6

About 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea

1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea (PubChem CID 13472956) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
PubChem CID13472956
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
SMILESC#CCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C16H16N4O5S/c1-4-9-25-12-7-5-6-8-13(12)26(22,23)20-16(21)19-15-17-11(2)10-14(18-15)24-3/h1,5-8,10H,9H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyBMTPWFPXOAARRQ-UHFFFAOYSA-N
XLogP1.32
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
1-[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 23039271
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-pyrazol-1-ylphenyl)sulfonylurea
CID 13489833
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenyl]sulfonylurea
CID 13489830
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea
CID 70449885
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
The IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea (CID 13472956) is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea.
What is the SMILES notation for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
The canonical SMILES for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea is C#CCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(OC)n1.
What is the InChIKey of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
The InChIKey is BMTPWFPXOAARRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-4-9-25-12-7-5-6-8-13(12)26(22,23)20-16(21)19-15-17-11(2)10-14(18-15)24-3/h1,5-8,10H,9H2,2-3H3,(H2,17,18,19,20,21).
What are the key properties of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea?
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea has a molecular weight of 376.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea is sourced from PubChem (CID 13472956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).