2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C13H19N3O2 — CID 65351732

IUPAC2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESNc1nc(C2COCCO2)nc2c1CCCCC2
InChIInChI=1S/C13H19N3O2/c14-12-9-4-2-1-3-5-10(9)15-13(16-12)11-8-17-6-7-18-11/h11H,1-8H2,(H2,14,15,16)
InChIKeyXSFMAERMAJNXFA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.42
Rot. Bonds1

About 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 65351732) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID65351732
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESNc1nc(C2COCCO2)nc2c1CCCCC2
InChIInChI=1S/C13H19N3O2/c14-12-9-4-2-1-3-5-10(9)15-13(16-12)11-8-17-6-7-18-11/h11H,1-8H2,(H2,14,15,16)
InChIKeyXSFMAERMAJNXFA-UHFFFAOYSA-N
XLogP1.42
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxan-3-yl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 55241641
6-(1,4-dioxan-2-yl)-1,3,5-triazine-2,4-diamine
CID 112681592
2-cyclohexyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62191560
4-cycloheptyl-6-(1,4-dioxan-2-yl)-1,3,5-triazin-2-amine
CID 65356333
2-(5-methyloxolan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 82840399
2-(1,4-dioxan-2-yl)-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 65351633
5-bromo-2-(1,4-dioxan-2-yl)-6-phenylpyrimidin-4-amine
CID 66293308
2-(oxolan-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190313
5,6,7,8-tetrahydroquinazoline-2,4-diamine;dihydrochloride
CID 141176295
[2-(oxan-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]hydrazine
CID 63740201
4-(1,4-dioxan-2-yl)-6-propyl-1,3,5-triazin-2-amine
CID 65356930
2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 65392249

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 65351732) is 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is Nc1nc(C2COCCO2)nc2c1CCCCC2.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is XSFMAERMAJNXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-12-9-4-2-1-3-5-10(9)15-13(16-12)11-8-17-6-7-18-11/h11H,1-8H2,(H2,14,15,16).
What are the key properties of 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 249.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 65351732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).