1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane

C16H19FN4 — CID 103279650

IUPAC1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
SMILESCc1cnc(N2CCCNCC2)nc1-c1ccccc1F
InChIInChI=1S/C16H19FN4/c1-12-11-19-16(21-9-4-7-18-8-10-21)20-15(12)13-5-2-3-6-14(13)17/h2-3,5-6,11,18H,4,7-10H2,1H3
InChIKeyHGVKLHATGBLWDB-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.39
Rot. Bonds2

About 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane

1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane (PubChem CID 103279650) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
PubChem CID103279650
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane
SMILESCc1cnc(N2CCCNCC2)nc1-c1ccccc1F
InChIInChI=1S/C16H19FN4/c1-12-11-19-16(21-9-4-7-18-8-10-21)20-15(12)13-5-2-3-6-14(13)17/h2-3,5-6,11,18H,4,7-10H2,1H3
InChIKeyHGVKLHATGBLWDB-UHFFFAOYSA-N
XLogP2.39
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane (CID 103279650) is 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane is Cc1cnc(N2CCCNCC2)nc1-c1ccccc1F.
What is the InChIKey of 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane?
The InChIKey is HGVKLHATGBLWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c1-12-11-19-16(21-9-4-7-18-8-10-21)20-15(12)13-5-2-3-6-14(13)17/h2-3,5-6,11,18H,4,7-10H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane?
1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane has a molecular weight of 286.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 103279650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).