6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine

C12H8Cl2N6S — CID 12736063

IUPAC6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine
SMILESNc1nc(N)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1
InChIInChI=1S/C12H8Cl2N6S/c13-6-2-1-5(3-7(6)14)21-8-4-17-11-9(18-8)10(15)19-12(16)20-11/h1-4H,(H4,15,16,17,19,20)
InChIKeyCWVKQVHFVAOIIB-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.04
Rot. Bonds2

About 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine

6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine (PubChem CID 12736063) has the molecular formula C12H8Cl2N6S and a molecular weight of 339.21 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine
PubChem CID12736063
Molecular FormulaC12H8Cl2N6S
Molecular Weight339.21 g/mol
Exact Mass337.99
IUPAC Name6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine
SMILESNc1nc(N)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1
InChIInChI=1S/C12H8Cl2N6S/c13-6-2-1-5(3-7(6)14)21-8-4-17-11-9(18-8)10(15)19-12(16)20-11/h1-4H,(H4,15,16,17,19,20)
InChIKeyCWVKQVHFVAOIIB-UHFFFAOYSA-N
XLogP3.04
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-Pteridinediamine, 6-((phenylthio)methyl)-
CID 314604
6-(2-Phenylsulfanylethyl)pteridine-2,4-diamine
CID 504032
4-(3,4-Dichlorophenylthio)-2-(5-fluoropyridin-2-yl)pyrimidine
CID 11256656
4-[(3,4-Dichlorophenyl)thio]-2-(6-methylpyridin-2-yl)pyrimidine
CID 11382452
4-(3,4-Dichloro-phenylsulfanyl)-2-pyridin-2-yl-pyrimidine
CID 11771968
1-{6-[(2,3-Dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
CID 146485825
Pyrido(3,2-d)pyrimidine-2,4-diamine, 6-((3,4-dichlorophenyl)sulfinyl)-
CID 600480
2,4-Pteridinediamine, 6-((3-chlorophenylthio)methyl)
CID 464015
6-(2,4,5-Trichlorophenyl)sulfanylpteridine-2,4-diamine
CID 324361
2,4-Pteridinediamine, 6-((4-chlorophenylthio)methyl)
CID 464014
6-Phenylsulfanylpteridine-2,4-diamine
CID 12409626
6-Methyl-3-phenylsulfanylpyrido[2,3-b]pyrazin-7-amine
CID 137633611

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine?
The IUPAC name of 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine (CID 12736063) is 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine?
The canonical SMILES for 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine is Nc1nc(N)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1.
What is the InChIKey of 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine?
The InChIKey is CWVKQVHFVAOIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N6S/c13-6-2-1-5(3-7(6)14)21-8-4-17-11-9(18-8)10(15)19-12(16)20-11/h1-4H,(H4,15,16,17,19,20).
What are the key properties of 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine?
6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine has a molecular weight of 339.21 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)sulfanylpteridine-2,4-diamine is sourced from PubChem (CID 12736063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).