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

C12H12BrClN4 — CID 80766330

IUPAC5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12BrClN4/c1-15-12-17-7-10(13)11(18-12)16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18)
InChIKeyCBSVCRJUTITLGR-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.55
Rot. Bonds4

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

5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80766330) has the molecular formula C12H12BrClN4 and a molecular weight of 327.61 g/mol. Its IUPAC name is 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID80766330
Molecular FormulaC12H12BrClN4
Molecular Weight327.61 g/mol
Exact Mass325.99
IUPAC Name5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H12BrClN4/c1-15-12-17-7-10(13)11(18-12)16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18)
InChIKeyCBSVCRJUTITLGR-UHFFFAOYSA-N
XLogP3.55
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80794844
5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80806527
5-bromo-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 80765163
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80772365
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
5-bromo-2-N-ethyl-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106901022
5-bromo-4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80786471
5-bromo-4-N-(2,4-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759983
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
4-N-[(4-chlorophenyl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80750131
4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80794050

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine (CID 80766330) is 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Br)c(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is CBSVCRJUTITLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4/c1-15-12-17-7-10(13)11(18-12)16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 327.61 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80766330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).