6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

C23H22N6S — CID 155517886

IUPAC6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCSc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIInChI=1S/C23H22N6S/c1-30-21-11-3-2-10-19(21)20-14-22(28-23(24)27-20)29(15-17-8-4-6-12-25-17)16-18-9-5-7-13-26-18/h2-14H,15-16H2,1H3,(H2,24,27,28)
InChIKeyGRCHLKSCKPFDFV-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.44
Rot. Bonds7

About 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 155517886) has the molecular formula C23H22N6S and a molecular weight of 414.54 g/mol. Its IUPAC name is 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID155517886
Molecular FormulaC23H22N6S
Molecular Weight414.54 g/mol
Exact Mass414.16
IUPAC Name6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCSc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIInChI=1S/C23H22N6S/c1-30-21-11-3-2-10-19(21)20-14-22(28-23(24)27-20)29(15-17-8-4-6-12-25-17)16-18-9-5-7-13-26-18/h2-14H,15-16H2,1H3,(H2,24,27,28)
InChIKeyGRCHLKSCKPFDFV-UHFFFAOYSA-N
XLogP4.44
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (CID 155517886) is 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is CSc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1.
What is the InChIKey of 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is GRCHLKSCKPFDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S/c1-30-21-11-3-2-10-19(21)20-14-22(28-23(24)27-20)29(15-17-8-4-6-12-25-17)16-18-9-5-7-13-26-18/h2-14H,15-16H2,1H3,(H2,24,27,28).
What are the key properties of 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 414.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155517886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).