2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine

C17H25N3 — CID 142228302

IUPAC2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine
SMILESCCCCC(C)C1=NC2C=CC=CC=C2C(N(C)C)=N1
InChIInChI=1S/C17H25N3/c1-5-6-10-13(2)16-18-15-12-9-7-8-11-14(15)17(19-16)20(3)4/h7-9,11-13,15H,5-6,10H2,1-4H3
InChIKeyJFPBVINKVKRGIZ-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.61
Rot. Bonds4

About 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine

2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine (PubChem CID 142228302) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine
PubChem CID142228302
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine
SMILESCCCCC(C)C1=NC2C=CC=CC=C2C(N(C)C)=N1
InChIInChI=1S/C17H25N3/c1-5-6-10-13(2)16-18-15-12-9-7-8-11-14(15)17(19-16)20(3)4/h7-9,11-13,15H,5-6,10H2,1-4H3
InChIKeyJFPBVINKVKRGIZ-UHFFFAOYSA-N
XLogP3.61
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine (CID 142228302) is 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine is CCCCC(C)C1=NC2C=CC=CC=C2C(N(C)C)=N1.
What is the InChIKey of 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is JFPBVINKVKRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-5-6-10-13(2)16-18-15-12-9-7-8-11-14(15)17(19-16)20(3)4/h7-9,11-13,15H,5-6,10H2,1-4H3.
What are the key properties of 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine?
2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 271.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 142228302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).