4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine

C19H25FN4 — CID 167006672

IUPAC4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
SMILESCCc1ccc(F)cc1C1CCCCCN1c1cc(C)nc(N)n1
InChIInChI=1S/C19H25FN4/c1-3-14-8-9-15(20)12-16(14)17-7-5-4-6-10-24(17)18-11-13(2)22-19(21)23-18/h8-9,11-12,17H,3-7,10H2,1-2H3,(H2,21,22,23)
InChIKeyXTPMWSCOSYFDJD-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.19
Rot. Bonds3

About 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine

4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 167006672) has the molecular formula C19H25FN4 and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
PubChem CID167006672
Molecular FormulaC19H25FN4
Molecular Weight328.44 g/mol
Exact Mass328.21
IUPAC Name4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
SMILESCCc1ccc(F)cc1C1CCCCCN1c1cc(C)nc(N)n1
InChIInChI=1S/C19H25FN4/c1-3-14-8-9-15(20)12-16(14)17-7-5-4-6-10-24(17)18-11-13(2)22-19(21)23-18/h8-9,11-12,17H,3-7,10H2,1-2H3,(H2,21,22,23)
InChIKeyXTPMWSCOSYFDJD-UHFFFAOYSA-N
XLogP4.19
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine (CID 167006672) is 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine is CCc1ccc(F)cc1C1CCCCCN1c1cc(C)nc(N)n1.
What is the InChIKey of 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is XTPMWSCOSYFDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4/c1-3-14-8-9-15(20)12-16(14)17-7-5-4-6-10-24(17)18-11-13(2)22-19(21)23-18/h8-9,11-12,17H,3-7,10H2,1-2H3,(H2,21,22,23).
What are the key properties of 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 328.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 167006672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).