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

C15H17N5S — CID 169396556

IUPAC2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCSc1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C15H17N5S/c1-2-3-8-21-11-6-4-10(5-7-11)13-12(9-16)14(17)20-15(18)19-13/h4-7H,2-3,8H2,1H3,(H4,17,18,19,20)
InChIKeySFMHNUYINJAKNY-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.07
Rot. Bonds5

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

2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169396556) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
PubChem CID169396556
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
SMILESCCCCSc1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C15H17N5S/c1-2-3-8-21-11-6-4-10(5-7-11)13-12(9-16)14(17)20-15(18)19-13/h4-7H,2-3,8H2,1H3,(H4,17,18,19,20)
InChIKeySFMHNUYINJAKNY-UHFFFAOYSA-N
XLogP3.07
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.07
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-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile (CID 169396556) is 2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile is CCCCSc1ccc(-c2nc(N)nc(N)c2C#N)cc1.
What is the InChIKey of 2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is SFMHNUYINJAKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-2-3-8-21-11-6-4-10(5-7-11)13-12(9-16)14(17)20-15(18)19-13/h4-7H,2-3,8H2,1H3,(H4,17,18,19,20).
What are the key properties of 2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.07, 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-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).