4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine

C21H37N5 — CID 66903048

IUPAC4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
SMILESCCCCCC(C)N1CCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C21H37N5/c1-3-4-7-10-18(2)26-16-12-19(17-26)23-21-22-13-11-20(24-21)25-14-8-5-6-9-15-25/h11,13,18-19H,3-10,12,14-17H2,1-2H3,(H,22,23,24)
InChIKeyQICCANYUAMZYRE-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.31
Rot. Bonds8

About 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine

4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine (PubChem CID 66903048) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
PubChem CID66903048
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine
SMILESCCCCCC(C)N1CCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C21H37N5/c1-3-4-7-10-18(2)26-16-12-19(17-26)23-21-22-13-11-20(24-21)25-14-8-5-6-9-15-25/h11,13,18-19H,3-10,12,14-17H2,1-2H3,(H,22,23,24)
InChIKeyQICCANYUAMZYRE-UHFFFAOYSA-N
XLogP4.31
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-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 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine (CID 66903048) is 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine is CCCCCC(C)N1CCC(Nc2nccc(N3CCCCCC3)n2)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
The InChIKey is QICCANYUAMZYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-3-4-7-10-18(2)26-16-12-19(17-26)23-21-22-13-11-20(24-21)25-14-8-5-6-9-15-25/h11,13,18-19H,3-10,12,14-17H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine?
4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine has a molecular weight of 359.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(1-heptan-2-ylpyrrolidin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 66903048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).