3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine

Name: 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₂₀N₄ — CID 116977608

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine

SMILESCC(C)Cc1cnc(N(C)c2cccc(N)c2)nc1

InChIInChI=1S/C15H20N4/c1-11(2)7-12-9-17-15(18-10-12)19(3)14-6-4-5-13(16)8-14/h4-6,8-11H,7,16H2,1-3H3

InChIKeyXGIYROXEEWKYQH-UHFFFAOYSA-N

MW256.35 g/mol

LogP3.03

Rot. Bonds4

About 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine

3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 116977608) has the molecular formula C₁₅H₂₀N₄ and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name	3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine
PubChem CID	116977608
Molecular Formula	C₁₅H₂₀N₄
Molecular Weight	256.35 g/mol
Exact Mass	256.17
IUPAC Name	3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	CC(C)Cc1cnc(N(C)c2cccc(N)c2)nc1
InChI	InChI=1S/C15H20N4/c1-11(2)7-12-9-17-15(18-10-12)19(3)14-6-4-5-13(16)8-14/h4-6,8-11H,7,16H2,1-3H3
InChIKey	XGIYROXEEWKYQH-UHFFFAOYSA-N
XLogP	3.03
TPSA	55.04 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.35
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine?

The IUPAC name of 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 116977608) is 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine?

The canonical SMILES for 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine is CC(C)Cc1cnc(N(C)c2cccc(N)c2)nc1.

What is the InChIKey of 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine?

The InChIKey is XGIYROXEEWKYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-11(2)7-12-9-17-15(18-10-12)19(3)14-6-4-5-13(16)8-14/h4-6,8-11H,7,16H2,1-3H3.

What are the key properties of 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine?

3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 256.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-[5-(2-methylpropyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 116977608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 116977608 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.