4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine

C13H23N5 — CID 58227319

IUPAC4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine
SMILESCN[C@H]1CCN(c2ccnc(NCC(C)C)n2)C1
InChIInChI=1S/C13H23N5/c1-10(2)8-16-13-15-6-4-12(17-13)18-7-5-11(9-18)14-3/h4,6,10-11,14H,5,7-9H2,1-3H3,(H,15,16,17)/t11-/m0/s1
InChIKeyROOXXUYZFBALHV-NSHDSACASA-N
MW249.36 g/mol
LogP1.34
Rot. Bonds5

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

4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine (PubChem CID 58227319) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine
PubChem CID58227319
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine
SMILESCN[C@H]1CCN(c2ccnc(NCC(C)C)n2)C1
InChIInChI=1S/C13H23N5/c1-10(2)8-16-13-15-6-4-12(17-13)18-7-5-11(9-18)14-3/h4,6,10-11,14H,5,7-9H2,1-3H3,(H,15,16,17)/t11-/m0/s1
InChIKeyROOXXUYZFBALHV-NSHDSACASA-N
XLogP1.34
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine (CID 58227319) is 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine is CN[C@H]1CCN(c2ccnc(NCC(C)C)n2)C1.
What is the InChIKey of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
The InChIKey is ROOXXUYZFBALHV-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N5/c1-10(2)8-16-13-15-6-4-12(17-13)18-7-5-11(9-18)14-3/h4,6,10-11,14H,5,7-9H2,1-3H3,(H,15,16,17)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine has a molecular weight of 249.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(2-methylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 58227319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).