4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine

C12H13ClFN5 — CID 80801126

IUPAC4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
SMILESCCNc1cc(Nc2ccc(Cl)cc2F)nc(N)n1
InChIInChI=1S/C12H13ClFN5/c1-2-16-10-6-11(19-12(15)18-10)17-9-4-3-7(13)5-8(9)14/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyYHNBLWZEUXYNNH-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.03
Rot. Bonds4

About 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine

4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine (PubChem CID 80801126) has the molecular formula C12H13ClFN5 and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
PubChem CID80801126
Molecular FormulaC12H13ClFN5
Molecular Weight281.72 g/mol
Exact Mass281.08
IUPAC Name4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
SMILESCCNc1cc(Nc2ccc(Cl)cc2F)nc(N)n1
InChIInChI=1S/C12H13ClFN5/c1-2-16-10-6-11(19-12(15)18-10)17-9-4-3-7(13)5-8(9)14/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyYHNBLWZEUXYNNH-UHFFFAOYSA-N
XLogP3.03
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-chloro-2-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934644
4-N-(2,3-difluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80797550
4-N-(2-chloro-4-methylphenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80754804
4-N-(5-chloro-2-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934267
4-N-(5-chloro-2-fluorophenyl)-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80940121
6-N-ethyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 80855579
N-(4-chloro-2-fluorophenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80897846
4-N-(3,4-dichlorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80768233
6-chloro-N-(4-chloro-2-fluorophenyl)-2-propylpyrimidin-4-amine
CID 80939820
4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80842205
4-N-(2-bromo-4-chlorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 81272137
4-N-(2,5-dichlorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80933323

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine (CID 80801126) is 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine is CCNc1cc(Nc2ccc(Cl)cc2F)nc(N)n1.
What is the InChIKey of 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
The InChIKey is YHNBLWZEUXYNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN5/c1-2-16-10-6-11(19-12(15)18-10)17-9-4-3-7(13)5-8(9)14/h3-6H,2H2,1H3,(H4,15,16,17,18,19).
What are the key properties of 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine has a molecular weight of 281.72 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80801126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).