5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

C12H12BrClN4 — CID 80794744

IUPAC5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1cccc(Cl)c1)c1nc(N)ncc1Br
InChIInChI=1S/C12H12BrClN4/c1-18(7-8-3-2-4-9(14)5-8)11-10(13)6-16-12(15)17-11/h2-6H,7H2,1H3,(H2,15,16,17)
InChIKeyKUJXCYGRKOSSSX-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.11
Rot. Bonds3

About 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80794744) has the molecular formula C12H12BrClN4 and a molecular weight of 327.61 g/mol. Its IUPAC name is 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID80794744
Molecular FormulaC12H12BrClN4
Molecular Weight327.61 g/mol
Exact Mass325.99
IUPAC Name5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1cccc(Cl)c1)c1nc(N)ncc1Br
InChIInChI=1S/C12H12BrClN4/c1-18(7-8-3-2-4-9(14)5-8)11-10(13)6-16-12(15)17-11/h2-6H,7H2,1H3,(H2,15,16,17)
InChIKeyKUJXCYGRKOSSSX-UHFFFAOYSA-N
XLogP3.11
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[(3-chlorophenyl)methyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80794306
5-bromo-2-N-[(3-chlorophenyl)methyl]-2-N-methylpyridine-2,3-diamine
CID 61413712
5-bromo-2-chloro-N-methyl-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 79075988
2-N-[(3-chlorophenyl)methyl]-2-N,6-dimethylpyridine-2,3-diamine
CID 81131729
5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80794231
5-bromo-4-N-[(5-chlorothiophen-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80799071
4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80794023
5-chloro-N-[(3-chlorophenyl)methyl]-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80898727
1-N-[(3-chlorophenyl)methyl]-2,6-difluoro-1-N-methylbenzene-1,4-diamine
CID 61413666
6-N-[(3-chlorophenyl)methyl]-6-N-methylpyridine-2,6-diamine
CID 80646738
5-bromo-N-[(3-chlorophenyl)methyl]-N-methylpyridin-3-amine
CID 115656903
5-bromo-2-chloro-N-methyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 79076488

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (CID 80794744) is 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is CN(Cc1cccc(Cl)c1)c1nc(N)ncc1Br.
What is the InChIKey of 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is KUJXCYGRKOSSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4/c1-18(7-8-3-2-4-9(14)5-8)11-10(13)6-16-12(15)17-11/h2-6H,7H2,1H3,(H2,15,16,17).
What are the key properties of 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 327.61 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80794744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).