1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

C16H19FN4O2 — CID 56781467

IUPAC1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCCOc1ccc(CNC(=O)NCc2ccnc(C)n2)cc1F
InChIInChI=1S/C16H19FN4O2/c1-3-23-15-5-4-12(8-14(15)17)9-19-16(22)20-10-13-6-7-18-11(2)21-13/h4-8H,3,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyANQNLIMTELLBLY-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.32
Rot. Bonds6

About 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (PubChem CID 56781467) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
PubChem CID56781467
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCCOc1ccc(CNC(=O)NCc2ccnc(C)n2)cc1F
InChIInChI=1S/C16H19FN4O2/c1-3-23-15-5-4-12(8-14(15)17)9-19-16(22)20-10-13-6-7-18-11(2)21-13/h4-8H,3,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyANQNLIMTELLBLY-UHFFFAOYSA-N
XLogP2.32
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (CID 56781467) is 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is CCOc1ccc(CNC(=O)NCc2ccnc(C)n2)cc1F.
What is the InChIKey of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is ANQNLIMTELLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-3-23-15-5-4-12(8-14(15)17)9-19-16(22)20-10-13-6-7-18-11(2)21-13/h4-8H,3,9-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 318.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 56781467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).