5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine

C12H15BrN6 — CID 80813021

IUPAC5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCc2ccnc(C)n2)n1
InChIInChI=1S/C12H15BrN6/c1-3-14-12-17-7-10(13)11(19-12)16-6-9-4-5-15-8(2)18-9/h4-5,7H,3,6H2,1-2H3,(H2,14,16,17,19)
InChIKeyJJAQGLJDMURFED-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.38
Rot. Bonds5

About 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine

5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 80813021) has the molecular formula C12H15BrN6 and a molecular weight of 323.20 g/mol. Its IUPAC name is 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
PubChem CID80813021
Molecular FormulaC12H15BrN6
Molecular Weight323.20 g/mol
Exact Mass322.05
IUPAC Name5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCc2ccnc(C)n2)n1
InChIInChI=1S/C12H15BrN6/c1-3-14-12-17-7-10(13)11(19-12)16-6-9-4-5-15-8(2)18-9/h4-5,7H,3,6H2,1-2H3,(H2,14,16,17,19)
InChIKeyJJAQGLJDMURFED-UHFFFAOYSA-N
XLogP2.38
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]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

5-bromo-2-N-ethyl-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106901022
5-bromo-2-N-ethyl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 80829597
5-bromo-2-N-ethyl-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80766356
5-methyl-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidin-2-amine
CID 63207972
2-N-ethyl-6-N-[(2-methylpyrimidin-4-yl)methyl]-7H-purine-2,6-diamine
CID 114784815
5-bromo-2-N-ethyl-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 80807441
5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80836657
5-bromo-2-N-ethyl-4-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
CID 80848491
5-bromo-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 80769855
5-bromo-2-N-ethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 80776985
2-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 116795587
4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747499

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine (CID 80813021) is 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine is CCNc1ncc(Br)c(NCc2ccnc(C)n2)n1.
What is the InChIKey of 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is JJAQGLJDMURFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6/c1-3-14-12-17-7-10(13)11(19-12)16-6-9-4-5-15-8(2)18-9/h4-5,7H,3,6H2,1-2H3,(H2,14,16,17,19).
What are the key properties of 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine?
5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 323.20 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80813021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).