1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane

C17H26N4 — CID 10171655

IUPAC1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane
SMILESCc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
InChIInChI=1S/C17H26N4/c1-13-16(20-9-4-2-3-5-10-20)18-15(14-7-8-14)19-17(13)21-11-6-12-21/h14H,2-12H2,1H3
InChIKeyUWTHGZFFTNZQDZ-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.25
Rot. Bonds3

About 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane

1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane (PubChem CID 10171655) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane
PubChem CID10171655
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane
SMILESCc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
InChIInChI=1S/C17H26N4/c1-13-16(20-9-4-2-3-5-10-20)18-15(14-7-8-14)19-17(13)21-11-6-12-21/h14H,2-12H2,1H3
InChIKeyUWTHGZFFTNZQDZ-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane (CID 10171655) is 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane is Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1.
What is the InChIKey of 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane?
The InChIKey is UWTHGZFFTNZQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-13-16(20-9-4-2-3-5-10-20)18-15(14-7-8-14)19-17(13)21-11-6-12-21/h14H,2-12H2,1H3.
What are the key properties of 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane?
1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane has a molecular weight of 286.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azetidin-1-yl)-2-cyclopropyl-5-methylpyrimidin-4-yl]azepane is sourced from PubChem (CID 10171655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).