2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine

C14H24N4O2 — CID 80986815

IUPAC2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCC1COCCO1
InChIInChI=1S/C14H24N4O2/c1-9-11(15)17-13(14(2,3)4)18-12(9)16-7-10-8-19-5-6-20-10/h10H,5-8H2,1-4H3,(H3,15,16,17,18)
InChIKeyIINJCQMVUXGDIO-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.49
Rot. Bonds3

About 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine (PubChem CID 80986815) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine
PubChem CID80986815
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCC1COCCO1
InChIInChI=1S/C14H24N4O2/c1-9-11(15)17-13(14(2,3)4)18-12(9)16-7-10-8-19-5-6-20-10/h10H,5-8H2,1-4H3,(H3,15,16,17,18)
InChIKeyIINJCQMVUXGDIO-UHFFFAOYSA-N
XLogP1.49
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine (CID 80986815) is 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine is Cc1c(N)nc(C(C)(C)C)nc1NCC1COCCO1.
What is the InChIKey of 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine?
The InChIKey is IINJCQMVUXGDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-9-11(15)17-13(14(2,3)4)18-12(9)16-7-10-8-19-5-6-20-10/h10H,5-8H2,1-4H3,(H3,15,16,17,18).
What are the key properties of 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine has a molecular weight of 280.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80986815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).