2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine

C11H14N6S2 — CID 3078954

IUPAC2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine
SMILESNc1ccnc(SCCCSc2nccc(N)n2)n1
InChIInChI=1S/C11H14N6S2/c12-8-2-4-14-10(16-8)18-6-1-7-19-11-15-5-3-9(13)17-11/h2-5H,1,6-7H2,(H2,12,14,16)(H2,13,15,17)
InChIKeyVKOJMFASCCFCKW-UHFFFAOYSA-N
MW294.41 g/mol
LogP1.71
Rot. Bonds6

About 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine

2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine (PubChem CID 3078954) has the molecular formula C11H14N6S2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine
PubChem CID3078954
Molecular FormulaC11H14N6S2
Molecular Weight294.41 g/mol
Exact Mass294.07
IUPAC Name2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine
SMILESNc1ccnc(SCCCSc2nccc(N)n2)n1
InChIInChI=1S/C11H14N6S2/c12-8-2-4-14-10(16-8)18-6-1-7-19-11-15-5-3-9(13)17-11/h2-5H,1,6-7H2,(H2,12,14,16)(H2,13,15,17)
InChIKeyVKOJMFASCCFCKW-UHFFFAOYSA-N
XLogP1.71
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylthio)pyrimidin-4-amine
CID 259225
2-Methyl-5-{[(5-methyl-2-pyrimidinyl)thio]methyl}-4-pyrimidinamine
CID 1251567
2,2'-(Butane-1,4-diyldisulfanediyl)bis(6-imino-1,6-dihydropyrimidin-4-amine)
CID 2187682
2-(Ethylsulfanyl)pyrimidine
CID 12764701
4-Pyrimidinamine, 2-(ethylthio)-
CID 565730
4,6-Pyrimidinediamine, 2,2'-(1,5-pentanediylbis(thio))bis-
CID 13285555
2,2'-(Hexane-1,6-diyldisulfanediyl)bis(6-imino-1,6-dihydropyrimidin-4-amine)
CID 13285556
N-(2-((2-(2-Pyrimidinylamino)ethyl)dithio)ethyl)-2-pyrimidinamine
CID 288588
2-(Pentylsulfanyl)pyrimidin-4-amine
CID 308588
2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(pyrimidin-2-yl)acetamide
CID 2168902
Pyrimidine, 2-[(1-methylethyl)thio]-
CID 20275280
Bis(2-pyrimidyl) disulfide
CID 267441

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine (CID 3078954) is 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine is Nc1ccnc(SCCCSc2nccc(N)n2)n1.
What is the InChIKey of 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine?
The InChIKey is VKOJMFASCCFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S2/c12-8-2-4-14-10(16-8)18-6-1-7-19-11-15-5-3-9(13)17-11/h2-5H,1,6-7H2,(H2,12,14,16)(H2,13,15,17).
What are the key properties of 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine?
2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine has a molecular weight of 294.41 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 3078954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).