N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine

C13H23N5 — CID 58227326

IUPACN-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
SMILESCCCCNc1nccc(N2CC[C@@H](NC)C2)n1
InChIInChI=1S/C13H23N5/c1-3-4-7-15-13-16-8-5-12(17-13)18-9-6-11(10-18)14-2/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3,(H,15,16,17)/t11-/m1/s1
InChIKeyFMAHIXYZGXPWMZ-LLVKDONJSA-N
MW249.36 g/mol
LogP1.49
Rot. Bonds6

About N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine

N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine (PubChem CID 58227326) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
PubChem CID58227326
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC NameN-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
SMILESCCCCNc1nccc(N2CC[C@@H](NC)C2)n1
InChIInChI=1S/C13H23N5/c1-3-4-7-15-13-16-8-5-12(17-13)18-9-6-11(10-18)14-2/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3,(H,15,16,17)/t11-/m1/s1
InChIKeyFMAHIXYZGXPWMZ-LLVKDONJSA-N
XLogP1.49
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-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 N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine (CID 58227326) is N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine is CCCCNc1nccc(N2CC[C@@H](NC)C2)n1.
What is the InChIKey of N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?
The InChIKey is FMAHIXYZGXPWMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N5/c1-3-4-7-15-13-16-8-5-12(17-13)18-9-6-11(10-18)14-2/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3,(H,15,16,17)/t11-/m1/s1.
What are the key properties of N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine?
N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine has a molecular weight of 249.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 58227326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).