2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine

C9H13N3 — CID 68654109

IUPAC2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1N=CC2CC=CC=CC2N1
InChIInChI=1S/C9H13N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-3,5-9,12H,4,10H2
InChIKeyWPZYPFOBEACJSO-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.40
Rot. Bonds

About 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine

2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 68654109) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
PubChem CID68654109
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1N=CC2CC=CC=CC2N1
InChIInChI=1S/C9H13N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-3,5-9,12H,4,10H2
InChIKeyWPZYPFOBEACJSO-UHFFFAOYSA-N
XLogP0.40
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine (CID 68654109) is 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine is NC1N=CC2CC=CC=CC2N1.
What is the InChIKey of 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is WPZYPFOBEACJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-3,5-9,12H,4,10H2.
What are the key properties of 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 163.22 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,5,9a-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 68654109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).