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

C23H22N6O — CID 118063078

IUPAC6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1
InChIInChI=1S/C23H22N6O/c1-30-20-10-8-17(9-11-20)21-14-22(28-23(24)27-21)29(15-18-6-2-4-12-25-18)16-19-7-3-5-13-26-19/h2-14H,15-16H2,1H3,(H2,24,27,28)
InChIKeyFIGQTBBMNODYCB-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.73
Rot. Bonds7

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

6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 118063078) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID118063078
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1
InChIInChI=1S/C23H22N6O/c1-30-20-10-8-17(9-11-20)21-14-22(28-23(24)27-21)29(15-18-6-2-4-12-25-18)16-19-7-3-5-13-26-19/h2-14H,15-16H2,1H3,(H2,24,27,28)
InChIKeyFIGQTBBMNODYCB-UHFFFAOYSA-N
XLogP3.73
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (CID 118063078) is 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is FIGQTBBMNODYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-30-20-10-8-17(9-11-20)21-14-22(28-23(24)27-21)29(15-18-6-2-4-12-25-18)16-19-7-3-5-13-26-19/h2-14H,15-16H2,1H3,(H2,24,27,28).
What are the key properties of 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 398.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118063078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).