1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea

C16H19N5O4S — CID 70456862

IUPAC1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCC=CCOc1ncccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H19N5O4S/c1-4-5-9-25-14-13(7-6-8-17-14)26(23,24)21-16(22)20-15-18-11(2)10-12(3)19-15/h4-8,10H,9H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyQSVVBDCRJMQHCI-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.95
Rot. Bonds6

About 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea

1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea (PubChem CID 70456862) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea
PubChem CID70456862
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCC=CCOc1ncccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C16H19N5O4S/c1-4-5-9-25-14-13(7-6-8-17-14)26(23,24)21-16(22)20-15-18-11(2)10-12(3)19-15/h4-8,10H,9H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyQSVVBDCRJMQHCI-UHFFFAOYSA-N
XLogP1.95
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809
1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 13321801
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
1-(4,6-dimethylpyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377400
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-pyrazol-1-ylphenyl)sulfonylurea
CID 13489833
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 13472956
1-(4,6-dimethylpyrimidin-2-yl)-3-(dimethylsulfamoyl)urea
CID 13191141
3-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596464
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616

Frequently Asked Questions

What is the IUPAC name of 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
The IUPAC name of 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea (CID 70456862) is 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea is CC=CCOc1ncccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
The InChIKey is QSVVBDCRJMQHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-4-5-9-25-14-13(7-6-8-17-14)26(23,24)21-16(22)20-15-18-11(2)10-12(3)19-15/h4-8,10H,9H2,1-3H3,(H2,18,19,20,21,22).
What are the key properties of 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea?
1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea has a molecular weight of 377.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-but-2-enoxy-3-pyridinyl)sulfonyl]-3-(4,6-dimethylpyrimidin-2-yl)urea is sourced from PubChem (CID 70456862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).