6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

C26H28N6O — CID 155550485

IUPAC6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIInChI=1S/C26H28N6O/c1-19(2)18-33-24-12-4-3-11-22(24)23-15-25(31-26(27)30-23)32(16-20-9-5-7-13-28-20)17-21-10-6-8-14-29-21/h3-15,19H,16-18H2,1-2H3,(H2,27,30,31)
InChIKeyDJLCNNPBKVGKOP-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.76
Rot. Bonds9

About 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine

6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 155550485) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID155550485
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIInChI=1S/C26H28N6O/c1-19(2)18-33-24-12-4-3-11-22(24)23-15-25(31-26(27)30-23)32(16-20-9-5-7-13-28-20)17-21-10-6-8-14-29-21/h3-15,19H,16-18H2,1-2H3,(H2,27,30,31)
InChIKeyDJLCNNPBKVGKOP-UHFFFAOYSA-N
XLogP4.76
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine (CID 155550485) is 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is CC(C)COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1.
What is the InChIKey of 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is DJLCNNPBKVGKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-19(2)18-33-24-12-4-3-11-22(24)23-15-25(31-26(27)30-23)32(16-20-9-5-7-13-28-20)17-21-10-6-8-14-29-21/h3-15,19H,16-18H2,1-2H3,(H2,27,30,31).
What are the key properties of 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine?
6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 440.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylpropoxy)phenyl]-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155550485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).