4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine

C14H6Cl6N8S — CID 159437158

IUPAC4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine
SMILESCSc1nc(Cl)c2nc(Cl)c(Cl)nc2n1.Cc1nc(Cl)c2nc(Cl)c(Cl)nc2n1
InChIInChI=1S/C7H3Cl3N4S.C7H3Cl3N4/c1-15-7-13-3(8)2-6(14-7)12-5(10)4(9)11-2;1-2-11-4(8)3-7(12-2)14-6(10)5(9)13-3/h1H3;1H3
InChIKeyLRSIOZOGORQWDH-UHFFFAOYSA-N
MW531.04 g/mol
LogP5.79
Rot. Bonds1

About 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine

4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine (PubChem CID 159437158) has the molecular formula C14H6Cl6N8S and a molecular weight of 531.04 g/mol. Its IUPAC name is 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine.

Molecular Properties

Compound Name4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine
PubChem CID159437158
Molecular FormulaC14H6Cl6N8S
Molecular Weight531.04 g/mol
Exact Mass527.86
IUPAC Name4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine
SMILESCSc1nc(Cl)c2nc(Cl)c(Cl)nc2n1.Cc1nc(Cl)c2nc(Cl)c(Cl)nc2n1
InChIInChI=1S/C7H3Cl3N4S.C7H3Cl3N4/c1-15-7-13-3(8)2-6(14-7)12-5(10)4(9)11-2;1-2-11-4(8)3-7(12-2)14-6(10)5(9)13-3/h1H3;1H3
InChIKeyLRSIOZOGORQWDH-UHFFFAOYSA-N
XLogP5.79
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4,6-dichloro-5-methoxy-2-methylsulfanylpyrimidine
CID 15003627
7-chloro-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine
CID 89272586
4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline
CID 91119672
4-chloro-5-methoxy-6-methyl-2-methylsulfanylpyrimidine
CID 118020221
4,5,7-trichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168876777
4-chloro-6-(fluoromethyl)-5-methyl-2-methylsulfanylpyrimidine
CID 91248195
(4-chloro-6-methyl-2-methylsulfanylpyrimidin-5-yl)methanol
CID 88942303
4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
CID 143098667
6-chloro-5-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 71303951
6,8-dibromo-4-chloro-2-methylsulfanylquinazoline
CID 114692809
5,6-dichloro-2-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine
CID 88769703
7-chloro-2-(4-methoxy-3,5-dimethylphenyl)-5-methylsulfanyl-[1,3]oxazolo[5,4-d]pyrimidine
CID 71743137

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine?
The IUPAC name of 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine (CID 159437158) is 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine.
What is the SMILES notation for 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine?
The canonical SMILES for 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine is CSc1nc(Cl)c2nc(Cl)c(Cl)nc2n1.Cc1nc(Cl)c2nc(Cl)c(Cl)nc2n1.
What is the InChIKey of 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine?
The InChIKey is LRSIOZOGORQWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3N4S.C7H3Cl3N4/c1-15-7-13-3(8)2-6(14-7)12-5(10)4(9)11-2;1-2-11-4(8)3-7(12-2)14-6(10)5(9)13-3/h1H3;1H3.
What are the key properties of 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine?
4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine has a molecular weight of 531.04 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trichloro-2-methylpteridine;4,6,7-trichloro-2-methylsulfanylpteridine is sourced from PubChem (CID 159437158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).