2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile

C17H21N5O — CID 169397618

IUPAC2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCCCCOc1ccccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C17H21N5O/c1-2-3-4-7-10-23-14-9-6-5-8-12(14)15-13(11-18)16(19)22-17(20)21-15/h5-6,8-9H,2-4,7,10H2,1H3,(H4,19,20,21,22)
InChIKeyAJOSARWDMOETHG-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.14
Rot. Bonds7

About 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 169397618) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID169397618
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
SMILESCCCCCCOc1ccccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C17H21N5O/c1-2-3-4-7-10-23-14-9-6-5-8-12(14)15-13(11-18)16(19)22-17(20)21-15/h5-6,8-9H,2-4,7,10H2,1H3,(H4,19,20,21,22)
InChIKeyAJOSARWDMOETHG-UHFFFAOYSA-N
XLogP3.14
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile (CID 169397618) is 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile is CCCCCCOc1ccccc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is AJOSARWDMOETHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-3-4-7-10-23-14-9-6-5-8-12(14)15-13(11-18)16(19)22-17(20)21-15/h5-6,8-9H,2-4,7,10H2,1H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169397618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).