2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile

C13H17N5O — CID 175621511

IUPAC2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile
SMILESCNc1ncc(C#N)c(N2CC3(CCOCC3)C2)n1
InChIInChI=1S/C13H17N5O/c1-15-12-16-7-10(6-14)11(17-12)18-8-13(9-18)2-4-19-5-3-13/h7H,2-5,8-9H2,1H3,(H,15,16,17)
InChIKeyPKLIKJDFJFPRBZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.01
Rot. Bonds2

About 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile

2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile (PubChem CID 175621511) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile
PubChem CID175621511
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile
SMILESCNc1ncc(C#N)c(N2CC3(CCOCC3)C2)n1
InChIInChI=1S/C13H17N5O/c1-15-12-16-7-10(6-14)11(17-12)18-8-13(9-18)2-4-19-5-3-13/h7H,2-5,8-9H2,1H3,(H,15,16,17)
InChIKeyPKLIKJDFJFPRBZ-UHFFFAOYSA-N
XLogP1.01
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile (CID 175621511) is 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile is CNc1ncc(C#N)c(N2CC3(CCOCC3)C2)n1.
What is the InChIKey of 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile?
The InChIKey is PKLIKJDFJFPRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-15-12-16-7-10(6-14)11(17-12)18-8-13(9-18)2-4-19-5-3-13/h7H,2-5,8-9H2,1H3,(H,15,16,17).
What are the key properties of 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile?
2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 175621511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).