(3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

C13H20N4O — CID 97193871

IUPAC(3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1cnc(N[C@@H]2COC3(CCNCC3)C2)nc1
InChIInChI=1S/C13H20N4O/c1-10-7-15-12(16-8-10)17-11-6-13(18-9-11)2-4-14-5-3-13/h7-8,11,14H,2-6,9H2,1H3,(H,15,16,17)/t11-/m0/s1
InChIKeyPBHFVBNRXZNQRJ-NSHDSACASA-N
MW248.33 g/mol
LogP1.11
Rot. Bonds2

About (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine

(3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 97193871) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID97193871
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1cnc(N[C@@H]2COC3(CCNCC3)C2)nc1
InChIInChI=1S/C13H20N4O/c1-10-7-15-12(16-8-10)17-11-6-13(18-9-11)2-4-14-5-3-13/h7-8,11,14H,2-6,9H2,1H3,(H,15,16,17)/t11-/m0/s1
InChIKeyPBHFVBNRXZNQRJ-NSHDSACASA-N
XLogP1.11
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-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 (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 97193871) is (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is Cc1cnc(N[C@@H]2COC3(CCNCC3)C2)nc1.
What is the InChIKey of (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is PBHFVBNRXZNQRJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-7-15-12(16-8-10)17-11-6-13(18-9-11)2-4-14-5-3-13/h7-8,11,14H,2-6,9H2,1H3,(H,15,16,17)/t11-/m0/s1.
What are the key properties of (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine?
(3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 248.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97193871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).