6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine

C24H25N7 — CID 44531129

IUPAC6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccccc2)cc(Nc2cc(NCc3ccccc3)nc(C)n2)n1
InChIInChI=1S/C24H25N7/c1-17-27-21(25-15-19-9-5-3-6-10-19)13-23(29-17)31-24-14-22(28-18(2)30-24)26-16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyXYRTYBOARNRKFU-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.85
Rot. Bonds8

About 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine

6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine (PubChem CID 44531129) has the molecular formula C24H25N7 and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine
PubChem CID44531129
Molecular FormulaC24H25N7
Molecular Weight411.51 g/mol
Exact Mass411.22
IUPAC Name6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccccc2)cc(Nc2cc(NCc3ccccc3)nc(C)n2)n1
InChIInChI=1S/C24H25N7/c1-17-27-21(25-15-19-9-5-3-6-10-19)13-23(29-17)31-24-14-22(28-18(2)30-24)26-16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3,(H3,25,26,27,28,29,30,31)
InChIKeyXYRTYBOARNRKFU-UHFFFAOYSA-N
XLogP4.85
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine (CID 44531129) is 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine is Cc1nc(NCc2ccccc2)cc(Nc2cc(NCc3ccccc3)nc(C)n2)n1.
What is the InChIKey of 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is XYRTYBOARNRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7/c1-17-27-21(25-15-19-9-5-3-6-10-19)13-23(29-17)31-24-14-22(28-18(2)30-24)26-16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine?
6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 411.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-4-N-[6-(benzylamino)-2-methylpyrimidin-4-yl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 44531129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).