2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine

C15H18N4S — CID 80760061

IUPAC2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C15H18N4S/c1-20-15-18-13(16)9-14(19-15)17-12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8-9H,2-3,5,7H2,1H3,(H3,16,17,18,19)
InChIKeyMJRQTHRUAMGVCK-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.40
Rot. Bonds3

About 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine

2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine (PubChem CID 80760061) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine
PubChem CID80760061
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2cccc3c2CCCC3)n1
InChIInChI=1S/C15H18N4S/c1-20-15-18-13(16)9-14(19-15)17-12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8-9H,2-3,5,7H2,1H3,(H3,16,17,18,19)
InChIKeyMJRQTHRUAMGVCK-UHFFFAOYSA-N
XLogP3.40
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine (CID 80760061) is 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine is CSc1nc(N)cc(Nc2cccc3c2CCCC3)n1.
What is the InChIKey of 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine?
The InChIKey is MJRQTHRUAMGVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-20-15-18-13(16)9-14(19-15)17-12-8-4-6-10-5-2-3-7-11(10)12/h4,6,8-9H,2-3,5,7H2,1H3,(H3,16,17,18,19).
What are the key properties of 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine?
2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine has a molecular weight of 286.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80760061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).