6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine

C12H18N6S — CID 80809780

IUPAC6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine
SMILESCNc1cc(NC(C)Cn2cccn2)nc(SC)n1
InChIInChI=1S/C12H18N6S/c1-9(8-18-6-4-5-14-18)15-11-7-10(13-2)16-12(17-11)19-3/h4-7,9H,8H2,1-3H3,(H2,13,15,16,17)
InChIKeyJRLHQGUDJBZEPM-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.94
Rot. Bonds6

About 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine

6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine (PubChem CID 80809780) has the molecular formula C12H18N6S and a molecular weight of 278.39 g/mol. Its IUPAC name is 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine
PubChem CID80809780
Molecular FormulaC12H18N6S
Molecular Weight278.39 g/mol
Exact Mass278.13
IUPAC Name6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine
SMILESCNc1cc(NC(C)Cn2cccn2)nc(SC)n1
InChIInChI=1S/C12H18N6S/c1-9(8-18-6-4-5-14-18)15-11-7-10(13-2)16-12(17-11)19-3/h4-7,9H,8H2,1-3H3,(H2,13,15,16,17)
InChIKeyJRLHQGUDJBZEPM-UHFFFAOYSA-N
XLogP1.94
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine (CID 80809780) is 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine is CNc1cc(NC(C)Cn2cccn2)nc(SC)n1.
What is the InChIKey of 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine?
The InChIKey is JRLHQGUDJBZEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-9(8-18-6-4-5-14-18)15-11-7-10(13-2)16-12(17-11)19-3/h4-7,9H,8H2,1-3H3,(H2,13,15,16,17).
What are the key properties of 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine?
6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine has a molecular weight of 278.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-2-methylsulfanyl-4-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80809780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).