1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane

C18H28N4 — CID 10214932

IUPAC1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane
SMILESCc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1
InChIInChI=1S/C18H28N4/c1-13-11-22(12-13)18-14(2)17(19-16(20-18)15-7-8-15)21-9-5-3-4-6-10-21/h13,15H,3-12H2,1-2H3
InChIKeyCUUIZNGDJFGLAX-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.50
Rot. Bonds3

About 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane

1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane (PubChem CID 10214932) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane
PubChem CID10214932
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane
SMILESCc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1
InChIInChI=1S/C18H28N4/c1-13-11-22(12-13)18-14(2)17(19-16(20-18)15-7-8-15)21-9-5-3-4-6-10-21/h13,15H,3-12H2,1-2H3
InChIKeyCUUIZNGDJFGLAX-UHFFFAOYSA-N
XLogP3.50
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane?
The IUPAC name of 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane (CID 10214932) is 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane is Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1.
What is the InChIKey of 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane?
The InChIKey is CUUIZNGDJFGLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-13-11-22(12-13)18-14(2)17(19-16(20-18)15-7-8-15)21-9-5-3-4-6-10-21/h13,15H,3-12H2,1-2H3.
What are the key properties of 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane?
1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane has a molecular weight of 300.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-5-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]azepane is sourced from PubChem (CID 10214932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).