2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C15H16N4S — CID 18507672

IUPAC2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(N)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C15H16N4S/c1-2-3-9-20-14-12(10-16)13(18-15(17)19-14)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H2,17,18,19)
InChIKeyNWIUIPHIQQDDKH-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.49
Rot. Bonds5

About 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile

2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 18507672) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID18507672
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(N)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C15H16N4S/c1-2-3-9-20-14-12(10-16)13(18-15(17)19-14)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H2,17,18,19)
InChIKeyNWIUIPHIQQDDKH-UHFFFAOYSA-N
XLogP3.49
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 18507672) is 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CCCCSc1nc(N)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is NWIUIPHIQQDDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-3-9-20-14-12(10-16)13(18-15(17)19-14)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 284.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 18507672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).