2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine

C27H30N4 — CID 25129859

IUPAC2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCc2ccccc2)n1
InChIInChI=1S/C27H30N4/c1-20(2)15-16-24-17-26(31-27(30-24)29-18-21-9-4-3-5-10-21)28-19-23-13-8-12-22-11-6-7-14-25(22)23/h3-14,17,20H,15-16,18-19H2,1-2H3,(H2,28,29,30,31)
InChIKeyXKPAFRODLILISU-UHFFFAOYSA-N
MW410.57 g/mol
LogP6.44
Rot. Bonds9

About 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine

2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 25129859) has the molecular formula C27H30N4 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
PubChem CID25129859
Molecular FormulaC27H30N4
Molecular Weight410.57 g/mol
Exact Mass410.25
IUPAC Name2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCc2ccccc2)n1
InChIInChI=1S/C27H30N4/c1-20(2)15-16-24-17-26(31-27(30-24)29-18-21-9-4-3-5-10-21)28-19-23-13-8-12-22-11-6-7-14-25(22)23/h3-14,17,20H,15-16,18-19H2,1-2H3,(H2,28,29,30,31)
InChIKeyXKPAFRODLILISU-UHFFFAOYSA-N
XLogP6.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine (CID 25129859) is 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine is CC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is XKPAFRODLILISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4/c1-20(2)15-16-24-17-26(31-27(30-24)29-18-21-9-4-3-5-10-21)28-19-23-13-8-12-22-11-6-7-14-25(22)23/h3-14,17,20H,15-16,18-19H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 410.57 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-(3-methylbutyl)-4-N-(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25129859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).