N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine

C11H8ClN3O2 — CID 60727029

IUPACN-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
SMILESClc1cc(Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C11H8ClN3O2/c12-10-4-11(14-5-13-10)15-7-1-2-8-9(3-7)17-6-16-8/h1-5H,6H2,(H,13,14,15)
InChIKeyNTCALHCLXZDZPT-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.60
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine (PubChem CID 60727029) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
PubChem CID60727029
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
SMILESClc1cc(Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C11H8ClN3O2/c12-10-4-11(14-5-13-10)15-7-1-2-8-9(3-7)17-6-16-8/h1-5H,6H2,(H,13,14,15)
InChIKeyNTCALHCLXZDZPT-UHFFFAOYSA-N
XLogP2.60
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-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

Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865548
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766946
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine
CID 112864267
4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861463
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
4-[(6-chloropyrimidin-4-yl)amino]phenol
CID 18009128
6-chloro-N-(6-chloropyrimidin-4-yl)pyrimidin-4-amine
CID 56605349
N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112862343
4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112865911

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine (CID 60727029) is N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine is Clc1cc(Nc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine?
The InChIKey is NTCALHCLXZDZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-10-4-11(14-5-13-10)15-7-1-2-8-9(3-7)17-6-16-8/h1-5H,6H2,(H,13,14,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine has a molecular weight of 249.66 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine is sourced from PubChem (CID 60727029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).