5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine

C14H14BrClFN3 — CID 66302468

IUPAC5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(Cc2ccc(F)cc2Cl)ncc1Br
InChIInChI=1S/C14H14BrClFN3/c1-2-5-18-14-11(15)8-19-13(20-14)6-9-3-4-10(17)7-12(9)16/h3-4,7-8H,2,5-6H2,1H3,(H,18,19,20)
InChIKeyBSFKXRRCROKQOH-UHFFFAOYSA-N
MW358.64 g/mol
LogP4.44
Rot. Bonds5

About 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine

5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine (PubChem CID 66302468) has the molecular formula C14H14BrClFN3 and a molecular weight of 358.64 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine
PubChem CID66302468
Molecular FormulaC14H14BrClFN3
Molecular Weight358.64 g/mol
Exact Mass357.00
IUPAC Name5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(Cc2ccc(F)cc2Cl)ncc1Br
InChIInChI=1S/C14H14BrClFN3/c1-2-5-18-14-11(15)8-19-13(20-14)6-9-3-4-10(17)7-12(9)16/h3-4,7-8H,2,5-6H2,1H3,(H,18,19,20)
InChIKeyBSFKXRRCROKQOH-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrimidin-4-amine
CID 66302862
2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine
CID 63037745
5-bromo-N-propyl-2-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 66303289
5-bromo-2-chloro-N-propylpyrimidin-4-amine
CID 53485997
5-bromo-2-(2,2-dimethylpropyl)-N-propylpyrimidin-4-amine
CID 66301652
2-[(2,4-dichlorophenyl)methyl]-5,6-dimethyl-N-propylpyrimidin-4-amine
CID 63486136
2-[(2-chloro-4-fluorophenyl)methyl]-N,6-diethyl-5-iodopyrimidin-4-amine
CID 66299683
5-bromo-2-(2-methoxyethyl)-N-propylpyrimidin-4-amine
CID 66304100
5-bromo-2-[(2-bromophenyl)methyl]-N-ethylpyrimidin-4-amine
CID 66302872
2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66307299
2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 63038273
5-bromo-4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80786471

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine (CID 66302468) is 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine is CCCNc1nc(Cc2ccc(F)cc2Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine?
The InChIKey is BSFKXRRCROKQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN3/c1-2-5-18-14-11(15)8-19-13(20-14)6-9-3-4-10(17)7-12(9)16/h3-4,7-8H,2,5-6H2,1H3,(H,18,19,20).
What are the key properties of 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine?
5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine has a molecular weight of 358.64 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66302468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).