2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine

C12H14N4S — CID 865755

IUPAC2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc(CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C12H14N4S/c1-8-2-4-9(5-3-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16)
InChIKeyHEYUJRCWRXRZBS-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.24
Rot. Bonds3

About 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 865755) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID865755
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc(CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C12H14N4S/c1-8-2-4-9(5-3-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16)
InChIKeyHEYUJRCWRXRZBS-UHFFFAOYSA-N
XLogP2.24
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 865755) is 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine is Cc1ccc(CSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is HEYUJRCWRXRZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8-2-4-9(5-3-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H4,13,14,15,16).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 246.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 865755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).