5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine

C13H15BrN4 — CID 80801571

IUPAC5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1C(C)Nc1nc(N)ncc1Br
InChIInChI=1S/C13H15BrN4/c1-8-5-3-4-6-10(8)9(2)17-12-11(14)7-16-13(15)18-12/h3-7,9H,1-2H3,(H3,15,16,17,18)
InChIKeyZGJDNCYVBIIKLK-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.30
Rot. Bonds3

About 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine

5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 80801571) has the molecular formula C13H15BrN4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID80801571
Molecular FormulaC13H15BrN4
Molecular Weight307.20 g/mol
Exact Mass306.05
IUPAC Name5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1C(C)Nc1nc(N)ncc1Br
InChIInChI=1S/C13H15BrN4/c1-8-5-3-4-6-10(8)9(2)17-12-11(14)7-16-13(15)18-12/h3-7,9H,1-2H3,(H3,15,16,17,18)
InChIKeyZGJDNCYVBIIKLK-UHFFFAOYSA-N
XLogP3.30
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[1-(2-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80802259
5-chloro-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80801728
5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80800412
6-methyl-2-N-[1-(2-methylphenyl)ethyl]pyridine-2,3-diamine
CID 81132205
3,6-dimethyl-N-[1-(2-methylphenyl)ethyl]pyrazin-2-amine
CID 60703972
5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80801581
5-bromo-4-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807481
3-bromo-N-[1-(2-methylphenyl)ethyl]pyridin-4-amine
CID 104776934
(2R)-2-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 58796222
4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80765341
5-chloro-2-methoxy-N-[(1R)-1-(2-methylphenyl)ethyl]pyrimidin-4-amine
CID 96542363
3-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-methylpentan-1-ol
CID 106358212

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine (CID 80801571) is 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine is Cc1ccccc1C(C)Nc1nc(N)ncc1Br.
What is the InChIKey of 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is ZGJDNCYVBIIKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-8-5-3-4-6-10(8)9(2)17-12-11(14)7-16-13(15)18-12/h3-7,9H,1-2H3,(H3,15,16,17,18).
What are the key properties of 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 307.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80801571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).