6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine

C15H16ClN3O2 — CID 62204219

IUPAC6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1cc(N)nc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H16ClN3O2/c1-15(2,3)11-6-12(17)19-14(18-11)8-4-9(16)13-10(5-8)20-7-21-13/h4-6H,7H2,1-3H3,(H2,17,18,19)
InChIKeyNNUQJXBSNICGSH-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.41
Rot. Bonds1

About 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine

6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine (PubChem CID 62204219) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine
PubChem CID62204219
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1cc(N)nc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H16ClN3O2/c1-15(2,3)11-6-12(17)19-14(18-11)8-4-9(16)13-10(5-8)20-7-21-13/h4-6H,7H2,1-3H3,(H2,17,18,19)
InChIKeyNNUQJXBSNICGSH-UHFFFAOYSA-N
XLogP3.41
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine 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 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine (CID 62204219) is 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine is CC(C)(C)c1cc(N)nc(-c2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine?
The InChIKey is NNUQJXBSNICGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-15(2,3)11-6-12(17)19-14(18-11)8-4-9(16)13-10(5-8)20-7-21-13/h4-6H,7H2,1-3H3,(H2,17,18,19).
What are the key properties of 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine?
6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine has a molecular weight of 305.77 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 62204219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).