4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine

C12H12ClFN4O — CID 107363613

IUPAC4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine
SMILESCCOc1ncnc(Nc2cc(F)cc(Cl)c2)c1N
InChIInChI=1S/C12H12ClFN4O/c1-2-19-12-10(15)11(16-6-17-12)18-9-4-7(13)3-8(14)5-9/h3-6H,2,15H2,1H3,(H,16,17,18)
InChIKeyKPQZFIUAFDDTIG-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.99
Rot. Bonds4

About 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine

4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine (PubChem CID 107363613) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine
PubChem CID107363613
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine
SMILESCCOc1ncnc(Nc2cc(F)cc(Cl)c2)c1N
InChIInChI=1S/C12H12ClFN4O/c1-2-19-12-10(15)11(16-6-17-12)18-9-4-7(13)3-8(14)5-9/h3-6H,2,15H2,1H3,(H,16,17,18)
InChIKeyKPQZFIUAFDDTIG-UHFFFAOYSA-N
XLogP2.99
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,5-difluorophenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152457
3-N-(3-chloro-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107363634
4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine
CID 83078014
6-ethoxy-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149233
4-N-(3,4-dimethylphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 22546283
6-ethoxy-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148280
N-(3-chloro-5-fluorophenyl)-6-hydrazinyl-5-methoxypyrimidin-4-amine
CID 107371208
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
CID 107806981
6-ethoxy-4-N-ethylpyrimidine-4,5-diamine
CID 19135293
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine (CID 107363613) is 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine is CCOc1ncnc(Nc2cc(F)cc(Cl)c2)c1N.
What is the InChIKey of 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine?
The InChIKey is KPQZFIUAFDDTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c1-2-19-12-10(15)11(16-6-17-12)18-9-4-7(13)3-8(14)5-9/h3-6H,2,15H2,1H3,(H,16,17,18).
What are the key properties of 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine?
4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine has a molecular weight of 282.71 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-5-fluorophenyl)-6-ethoxypyrimidine-4,5-diamine is sourced from PubChem (CID 107363613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).