2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine

C8H14N4S — CID 116795959

IUPAC2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
SMILESCSCCCNc1nccc(N)n1
InChIInChI=1S/C8H14N4S/c1-13-6-2-4-10-8-11-5-3-7(9)12-8/h3,5H,2,4,6H2,1H3,(H3,9,10,11,12)
InChIKeyPYXZLNQGSHVLFB-UHFFFAOYSA-N
MW198.30 g/mol
LogP1.22
Rot. Bonds5

About 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine

2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine (PubChem CID 116795959) has the molecular formula C8H14N4S and a molecular weight of 198.30 g/mol. Its IUPAC name is 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
PubChem CID116795959
Molecular FormulaC8H14N4S
Molecular Weight198.30 g/mol
Exact Mass198.09
IUPAC Name2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
SMILESCSCCCNc1nccc(N)n1
InChIInChI=1S/C8H14N4S/c1-13-6-2-4-10-8-11-5-3-7(9)12-8/h3,5H,2,4,6H2,1H3,(H3,9,10,11,12)
InChIKeyPYXZLNQGSHVLFB-UHFFFAOYSA-N
XLogP1.22
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
CID 116795730
2-hydrazinyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
CID 80912235
4-methoxy-N-(4-methylsulfanylbutyl)pyrimidin-2-amine
CID 115637365
2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 83695203
2-N-[3-[benzyl(methyl)amino]propyl]pyrimidine-2,4-diamine
CID 116795430
2-N-(4-methylpent-3-enyl)pyrimidine-2,4-diamine
CID 130791698
2-N-(2-methylsulfinylethyl)pyrimidine-2,4-diamine
CID 116797406
N-(5-methylsulfanylpentyl)pyrimidin-2-amine
CID 104925501
2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 83695078
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
ethyl 3-[(4-aminopyrimidin-2-yl)amino]propanoate
CID 116795749
2-N,2-N-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
CID 64830478

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine (CID 116795959) is 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine is CSCCCNc1nccc(N)n1.
What is the InChIKey of 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine?
The InChIKey is PYXZLNQGSHVLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-13-6-2-4-10-8-11-5-3-7(9)12-8/h3,5H,2,4,6H2,1H3,(H3,9,10,11,12).
What are the key properties of 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine?
2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine has a molecular weight of 198.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116795959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).