4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine

C13H16N4S — CID 4538323

IUPAC4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine
SMILESNc1nccc(NCCSCc2ccccc2)n1
InChIInChI=1S/C13H16N4S/c14-13-16-7-6-12(17-13)15-8-9-18-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H3,14,15,16,17)
InChIKeyKVEGGNYLNPKUCK-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.40
Rot. Bonds6

About 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine

4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine (PubChem CID 4538323) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine
PubChem CID4538323
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine
SMILESNc1nccc(NCCSCc2ccccc2)n1
InChIInChI=1S/C13H16N4S/c14-13-16-7-6-12(17-13)15-8-9-18-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H3,14,15,16,17)
InChIKeyKVEGGNYLNPKUCK-UHFFFAOYSA-N
XLogP2.40
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.40
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-(Phenylethynyl)pyrimidine
CID 12490583
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
4-(Pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 686436
2-({2-[(4-Methylphenyl)thio]ethyl}thio)pyrimidine
CID 2948897
Pyrimidine, 2-((1-benzyl-4-piperidyl)amino)-
CID 3059129
4-Pyrimidin-2-ylbenzylamine
CID 24229559
N-benzyl-2-thiomorpholinopyrimidin-4-amine
CID 46871648
4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 112885084
2-Phenethylsulfanyl-pyrimidine-4,6-diamine
CID 864478
4-[(2E)-2-benzylidenehydrazinyl]-2-(methylsulfanyl)pyrimidine
CID 9636793
(3-Chloro-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 23724405
(4-Isopropyl-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 24747120

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine (CID 4538323) is 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine is Nc1nccc(NCCSCc2ccccc2)n1.
What is the InChIKey of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine?
The InChIKey is KVEGGNYLNPKUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c14-13-16-7-6-12(17-13)15-8-9-18-10-11-4-2-1-3-5-11/h1-7H,8-10H2,(H3,14,15,16,17).
What are the key properties of 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine?
4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine has a molecular weight of 260.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-benzylsulfanylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 4538323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).