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

C31H32N4 — CID 25132602

IUPAC6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1
InChIInChI=1S/C31H32N4/c1-22(2)17-18-27-19-30(32-20-25-13-7-11-23-9-3-5-15-28(23)25)35-31(34-27)33-21-26-14-8-12-24-10-4-6-16-29(24)26/h3-16,19,22H,17-18,20-21H2,1-2H3,(H2,32,33,34,35)
InChIKeyGZRPWBOVRUSARC-UHFFFAOYSA-N
MW460.63 g/mol
LogP7.60
Rot. Bonds9

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

6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 25132602) has the molecular formula C31H32N4 and a molecular weight of 460.63 g/mol. Its IUPAC name is 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
PubChem CID25132602
Molecular FormulaC31H32N4
Molecular Weight460.63 g/mol
Exact Mass460.26
IUPAC Name6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1
InChIInChI=1S/C31H32N4/c1-22(2)17-18-27-19-30(32-20-25-13-7-11-23-9-3-5-15-28(23)25)35-31(34-27)33-21-26-14-8-12-24-10-4-6-16-29(24)26/h3-16,19,22H,17-18,20-21H2,1-2H3,(H2,32,33,34,35)
InChIKeyGZRPWBOVRUSARC-UHFFFAOYSA-N
XLogP7.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine (CID 25132602) is 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine is CC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1.
What is the InChIKey of 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is GZRPWBOVRUSARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4/c1-22(2)17-18-27-19-30(32-20-25-13-7-11-23-9-3-5-15-28(23)25)35-31(34-27)33-21-26-14-8-12-24-10-4-6-16-29(24)26/h3-16,19,22H,17-18,20-21H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine?
6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 460.63 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutyl)-2-N,4-N-bis(naphthalen-1-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25132602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).