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

C12H12BrFN4 — CID 80772365

IUPAC5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C12H12BrFN4/c1-15-12-17-7-10(13)11(18-12)16-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18)
InChIKeyCHLLXVDBQWVZJI-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.03
Rot. Bonds4

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

5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80772365) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID80772365
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C12H12BrFN4/c1-15-12-17-7-10(13)11(18-12)16-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18)
InChIKeyCHLLXVDBQWVZJI-UHFFFAOYSA-N
XLogP3.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80766330
5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80806527
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
4-N-[(3-fluorophenyl)methyl]-2-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324466
5-bromo-2-N-methyl-4-N-(quinolin-8-ylmethyl)pyrimidine-2,4-diamine
CID 81435682
2-N-[(3-fluorophenyl)methyl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80772014
4-N-[(4-fluorophenyl)methyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80777231
5-bromo-2-N-ethyl-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106901022
5-bromo-4-N-[3-(methoxymethyl)phenyl]-2-N-methylpyrimidine-2,4-diamine
CID 80801794
3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
CID 163209612
2-chloro-5-fluoro-N-[(3-fluorophenyl)methyl]pyrimidin-4-amine
CID 79080713
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine (CID 80772365) is 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Br)c(NCc2cccc(F)c2)n1.
What is the InChIKey of 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is CHLLXVDBQWVZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c1-15-12-17-7-10(13)11(18-12)16-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 311.16 g/mol, XLogP of 3.03, 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-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80772365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).