1H-cyclohepta[d]pyrimidin-2-amine

C9H9N3 — CID 87501230

IUPAC1H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1=NC=C2C=CC=CC=C2N1
InChIInChI=1S/C9H9N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-6H,(H3,10,11,12)
InChIKeyMBRDEQSICFNHRY-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.80
Rot. Bonds

About 1H-cyclohepta[d]pyrimidin-2-amine

1H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 87501230) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name1H-cyclohepta[d]pyrimidin-2-amine
PubChem CID87501230
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1=NC=C2C=CC=CC=C2N1
InChIInChI=1S/C9H9N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-6H,(H3,10,11,12)
InChIKeyMBRDEQSICFNHRY-UHFFFAOYSA-N
XLogP0.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 1H-cyclohepta[d]pyrimidin-2-amine (CID 87501230) is 1H-cyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for 1H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 1H-cyclohepta[d]pyrimidin-2-amine is NC1=NC=C2C=CC=CC=C2N1.
What is the InChIKey of 1H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is MBRDEQSICFNHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-6H,(H3,10,11,12).
What are the key properties of 1H-cyclohepta[d]pyrimidin-2-amine?
1H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 159.19 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 87501230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).