2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine

C9H13N3 — CID 68654110

IUPAC2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1NCC2=C(C=CC=CC2)N1
InChIInChI=1S/C9H13N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-3,5,9,11-12H,4,6,10H2
InChIKeyOCNOANRLPBVBPA-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.19
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine

2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 68654110) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
PubChem CID68654110
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine
SMILESNC1NCC2=C(C=CC=CC2)N1
InChIInChI=1S/C9H13N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-3,5,9,11-12H,4,6,10H2
InChIKeyOCNOANRLPBVBPA-UHFFFAOYSA-N
XLogP0.19
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine (CID 68654110) is 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine is NC1NCC2=C(C=CC=CC2)N1.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is OCNOANRLPBVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c10-9-11-6-7-4-2-1-3-5-8(7)12-9/h1-3,5,9,11-12H,4,6,10H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine?
2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 163.22 g/mol, XLogP of 0.19, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 68654110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).