2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine

C13H12N4S — CID 62339364

IUPAC2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCC#Cc2ccccc2)n1
InChIInChI=1S/C13H12N4S/c14-11-9-12(15)17-13(16-11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,8H2,(H4,14,15,16,17)
InChIKeyADNWQHHJYOGTIS-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.78
Rot. Bonds2

About 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine

2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine (PubChem CID 62339364) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine
PubChem CID62339364
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCC#Cc2ccccc2)n1
InChIInChI=1S/C13H12N4S/c14-11-9-12(15)17-13(16-11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,8H2,(H4,14,15,16,17)
InChIKeyADNWQHHJYOGTIS-UHFFFAOYSA-N
XLogP1.78
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine (CID 62339364) is 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine is Nc1cc(N)nc(SCC#Cc2ccccc2)n1.
What is the InChIKey of 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine?
The InChIKey is ADNWQHHJYOGTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-11-9-12(15)17-13(16-11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,8H2,(H4,14,15,16,17).
What are the key properties of 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine?
2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine has a molecular weight of 256.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 62339364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).