N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine

C12H22N6 — CID 156717760

IUPACN-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine
SMILESCCCCNc1ncnc(N2CC[C@H](NC)C2)n1
InChIInChI=1S/C12H22N6/c1-3-4-6-14-11-15-9-16-12(17-11)18-7-5-10(8-18)13-2/h9-10,13H,3-8H2,1-2H3,(H,14,15,16,17)/t10-/m0/s1
InChIKeyYLJQICHTWGDFCM-JTQLQIEISA-N
MW250.35 g/mol
LogP0.88
Rot. Bonds6

About N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine

N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine (PubChem CID 156717760) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine
PubChem CID156717760
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC NameN-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine
SMILESCCCCNc1ncnc(N2CC[C@H](NC)C2)n1
InChIInChI=1S/C12H22N6/c1-3-4-6-14-11-15-9-16-12(17-11)18-7-5-10(8-18)13-2/h9-10,13H,3-8H2,1-2H3,(H,14,15,16,17)/t10-/m0/s1
InChIKeyYLJQICHTWGDFCM-JTQLQIEISA-N
XLogP0.88
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine?
The IUPAC name of N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine (CID 156717760) is N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine is CCCCNc1ncnc(N2CC[C@H](NC)C2)n1.
What is the InChIKey of N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine?
The InChIKey is YLJQICHTWGDFCM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N6/c1-3-4-6-14-11-15-9-16-12(17-11)18-7-5-10(8-18)13-2/h9-10,13H,3-8H2,1-2H3,(H,14,15,16,17)/t10-/m0/s1.
What are the key properties of N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine?
N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine has a molecular weight of 250.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 156717760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).