1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

C16H17F2N5O2 — CID 54266332

IUPAC1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)Nc2ccccc2C=CC(C)(F)F)n1
InChIInChI=1S/C16H17F2N5O2/c1-10-19-13(23-15(20-10)25-3)22-14(24)21-12-7-5-4-6-11(12)8-9-16(2,17)18/h4-9H,1-3H3,(H2,19,20,21,22,23,24)
InChIKeyRHAARECHGACTRK-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.50
Rot. Bonds5

About 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 54266332) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
PubChem CID54266332
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(C)nc(NC(=O)Nc2ccccc2C=CC(C)(F)F)n1
InChIInChI=1S/C16H17F2N5O2/c1-10-19-13(23-15(20-10)25-3)22-14(24)21-12-7-5-4-6-11(12)8-9-16(2,17)18/h4-9H,1-3H3,(H2,19,20,21,22,23,24)
InChIKeyRHAARECHGACTRK-UHFFFAOYSA-N
XLogP3.50
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 54266332) is 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is COc1nc(C)nc(NC(=O)Nc2ccccc2C=CC(C)(F)F)n1.
What is the InChIKey of 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
The InChIKey is RHAARECHGACTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c1-10-19-13(23-15(20-10)25-3)22-14(24)21-12-7-5-4-6-11(12)8-9-16(2,17)18/h4-9H,1-3H3,(H2,19,20,21,22,23,24).
What are the key properties of 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?
1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 349.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluorobut-1-enyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 54266332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).