2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile

C15H15ClFN5O — CID 169398257

IUPAC2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(Cl)c(-c2nc(N)nc(N)c2C#N)c1F
InChIInChI=1S/C15H15ClFN5O/c1-2-3-6-23-10-5-4-9(16)11(12(10)17)13-8(7-18)14(19)22-15(20)21-13/h4-5H,2-3,6H2,1H3,(H4,19,20,21,22)
InChIKeyYNPFTAAJWAATHZ-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.15
Rot. Bonds5

About 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile (PubChem CID 169398257) has the molecular formula C15H15ClFN5O and a molecular weight of 335.77 g/mol. Its IUPAC name is 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
PubChem CID169398257
Molecular FormulaC15H15ClFN5O
Molecular Weight335.77 g/mol
Exact Mass335.09
IUPAC Name2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(Cl)c(-c2nc(N)nc(N)c2C#N)c1F
InChIInChI=1S/C15H15ClFN5O/c1-2-3-6-23-10-5-4-9(16)11(12(10)17)13-8(7-18)14(19)22-15(20)21-13/h4-5H,2-3,6H2,1H3,(H4,19,20,21,22)
InChIKeyYNPFTAAJWAATHZ-UHFFFAOYSA-N
XLogP3.15
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.15
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-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile (CID 169398257) is 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile is CCCCOc1ccc(Cl)c(-c2nc(N)nc(N)c2C#N)c1F.
What is the InChIKey of 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
The InChIKey is YNPFTAAJWAATHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O/c1-2-3-6-23-10-5-4-9(16)11(12(10)17)13-8(7-18)14(19)22-15(20)21-13/h4-5H,2-3,6H2,1H3,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile has a molecular weight of 335.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).