4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile

C13H20N6O — CID 122563166

IUPAC4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile
SMILESCCC(CNc1ncc(C#N)c(N)n1)N1CCOCC1
InChIInChI=1S/C13H20N6O/c1-2-11(19-3-5-20-6-4-19)9-17-13-16-8-10(7-14)12(15)18-13/h8,11H,2-6,9H2,1H3,(H3,15,16,17,18)
InChIKeyMGAQYNUTYMVQOQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.45
Rot. Bonds5

About 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile

4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile (PubChem CID 122563166) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile
PubChem CID122563166
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile
SMILESCCC(CNc1ncc(C#N)c(N)n1)N1CCOCC1
InChIInChI=1S/C13H20N6O/c1-2-11(19-3-5-20-6-4-19)9-17-13-16-8-10(7-14)12(15)18-13/h8,11H,2-6,9H2,1H3,(H3,15,16,17,18)
InChIKeyMGAQYNUTYMVQOQ-UHFFFAOYSA-N
XLogP0.45
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile (CID 122563166) is 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile is CCC(CNc1ncc(C#N)c(N)n1)N1CCOCC1.
What is the InChIKey of 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile?
The InChIKey is MGAQYNUTYMVQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-2-11(19-3-5-20-6-4-19)9-17-13-16-8-10(7-14)12(15)18-13/h8,11H,2-6,9H2,1H3,(H3,15,16,17,18).
What are the key properties of 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile?
4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-morpholin-4-ylbutylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 122563166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).