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

C23H21FN6O — CID 154734327

IUPAC6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)c(F)c1
InChIInChI=1S/C23H21FN6O/c1-31-18-8-9-19(20(24)12-18)21-13-22(29-23(25)28-21)30(14-16-6-2-4-10-26-16)15-17-7-3-5-11-27-17/h2-13H,14-15H2,1H3,(H2,25,28,29)
InChIKeyCTKGVRLKMSOBAN-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.87
Rot. Bonds7

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

6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 154734327) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID154734327
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)c(F)c1
InChIInChI=1S/C23H21FN6O/c1-31-18-8-9-19(20(24)12-18)21-13-22(29-23(25)28-21)30(14-16-6-2-4-10-26-16)15-17-7-3-5-11-27-17/h2-13H,14-15H2,1H3,(H2,25,28,29)
InChIKeyCTKGVRLKMSOBAN-UHFFFAOYSA-N
XLogP3.87
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (CID 154734327) is 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)c(F)c1.
What is the InChIKey of 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is CTKGVRLKMSOBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-31-18-8-9-19(20(24)12-18)21-13-22(29-23(25)28-21)30(14-16-6-2-4-10-26-16)15-17-7-3-5-11-27-17/h2-13H,14-15H2,1H3,(H2,25,28,29).
What are the key properties of 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 416.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 154734327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).