5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile

C12H20N6O — CID 44565819

IUPAC5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile
SMILESCOCCNc1nc(C#N)nc(NCC(C)C)c1N
InChIInChI=1S/C12H20N6O/c1-8(2)7-16-12-10(14)11(15-4-5-19-3)17-9(6-13)18-12/h8H,4-5,7,14H2,1-3H3,(H2,15,16,17,18)
InChIKeyPXEODUYQGHLVHJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.06
Rot. Bonds7

About 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile

5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile (PubChem CID 44565819) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile
PubChem CID44565819
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile
SMILESCOCCNc1nc(C#N)nc(NCC(C)C)c1N
InChIInChI=1S/C12H20N6O/c1-8(2)7-16-12-10(14)11(15-4-5-19-3)17-9(6-13)18-12/h8H,4-5,7,14H2,1-3H3,(H2,15,16,17,18)
InChIKeyPXEODUYQGHLVHJ-UHFFFAOYSA-N
XLogP1.06
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile?
The IUPAC name of 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile (CID 44565819) is 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile is COCCNc1nc(C#N)nc(NCC(C)C)c1N.
What is the InChIKey of 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile?
The InChIKey is PXEODUYQGHLVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O/c1-8(2)7-16-12-10(14)11(15-4-5-19-3)17-9(6-13)18-12/h8H,4-5,7,14H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile?
5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-methoxyethylamino)-6-(2-methylpropylamino)pyrimidine-2-carbonitrile is sourced from PubChem (CID 44565819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).