2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine

C18H15BrN4O2 — CID 112904503

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)cc1Br
InChIInChI=1S/C18H15BrN4O2/c1-11-2-3-12(8-14(11)19)21-17-6-7-20-18(23-17)22-13-4-5-15-16(9-13)25-10-24-15/h2-9H,10H2,1H3,(H2,20,21,22,23)
InChIKeyLTDZDYFQZLNUPZ-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.76
Rot. Bonds4

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 112904503) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
PubChem CID112904503
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)cc1Br
InChIInChI=1S/C18H15BrN4O2/c1-11-2-3-12(8-14(11)19)21-17-6-7-20-18(23-17)22-13-4-5-15-16(9-13)25-10-24-15/h2-9H,10H2,1H3,(H2,20,21,22,23)
InChIKeyLTDZDYFQZLNUPZ-UHFFFAOYSA-N
XLogP4.76
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine 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

2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
2-N-(3-bromo-4-methylphenyl)-4-N-(3-chlorophenyl)pyrimidine-2,4-diamine
CID 112903672
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
2-N-(3-bromo-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881854
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887204
4-N-(3-bromo-4-methylphenyl)-2-N-cyclohexylpyrimidine-2,4-diamine
CID 112885012
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine (CID 112904503) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)cc1Br.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LTDZDYFQZLNUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-11-2-3-12(8-14(11)19)21-17-6-7-20-18(23-17)22-13-4-5-15-16(9-13)25-10-24-15/h2-9H,10H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 399.25 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).