1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea

C16H19FN4O5S — CID 175670622

IUPAC1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
SMILESCOc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCF)n1
InChIInChI=1S/C16H19FN4O5S/c1-11-10-14(25-2)19-15(18-11)20-16(22)21-27(23,24)13-7-4-3-6-12(13)26-9-5-8-17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyYPVHDUAVXIICMI-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.04
Rot. Bonds8

About 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea

1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea (PubChem CID 175670622) has the molecular formula C16H19FN4O5S and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
PubChem CID175670622
Molecular FormulaC16H19FN4O5S
Molecular Weight398.42 g/mol
Exact Mass398.11
IUPAC Name1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
SMILESCOc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCF)n1
InChIInChI=1S/C16H19FN4O5S/c1-11-10-14(25-2)19-15(18-11)20-16(22)21-27(23,24)13-7-4-3-6-12(13)26-9-5-8-17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyYPVHDUAVXIICMI-UHFFFAOYSA-N
XLogP2.04
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The IUPAC name of 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea (CID 175670622) is 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea is COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCF)n1.
What is the InChIKey of 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The InChIKey is YPVHDUAVXIICMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O5S/c1-11-10-14(25-2)19-15(18-11)20-16(22)21-27(23,24)13-7-4-3-6-12(13)26-9-5-8-17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea has a molecular weight of 398.42 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluoropropoxy)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea is sourced from PubChem (CID 175670622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).