4H-cyclohepta[d]pyrimidin-2-amine

C9H9N3 — CID 91161589

IUPAC4H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1=NCC2=CC=CC=CC2=N1
InChIInChI=1S/C9H9N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-5H,6H2,(H2,10,11)
InChIKeyKRIFAGLHTQISAT-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.81
Rot. Bonds

About 4H-cyclohepta[d]pyrimidin-2-amine

4H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 91161589) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name4H-cyclohepta[d]pyrimidin-2-amine
PubChem CID91161589
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name4H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1=NCC2=CC=CC=CC2=N1
InChIInChI=1S/C9H9N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-5H,6H2,(H2,10,11)
InChIKeyKRIFAGLHTQISAT-UHFFFAOYSA-N
XLogP0.81
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 4H-cyclohepta[d]pyrimidin-2-amine (CID 91161589) is 4H-cyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for 4H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 4H-cyclohepta[d]pyrimidin-2-amine is NC1=NCC2=CC=CC=CC2=N1.
What is the InChIKey of 4H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is KRIFAGLHTQISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-5H,6H2,(H2,10,11).
What are the key properties of 4H-cyclohepta[d]pyrimidin-2-amine?
4H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 159.19 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 91161589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).