2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine

C17H23FN4O — CID 135104844

IUPAC2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
SMILESCCOc1ccc(C(C)Nc2ncc(C)c(N(C)C)n2)cc1F
InChIInChI=1S/C17H23FN4O/c1-6-23-15-8-7-13(9-14(15)18)12(3)20-17-19-10-11(2)16(21-17)22(4)5/h7-10,12H,6H2,1-5H3,(H,19,20,21)
InChIKeyCFAAAGROQLCIER-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.56
Rot. Bonds6

About 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine

2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine (PubChem CID 135104844) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
PubChem CID135104844
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
SMILESCCOc1ccc(C(C)Nc2ncc(C)c(N(C)C)n2)cc1F
InChIInChI=1S/C17H23FN4O/c1-6-23-15-8-7-13(9-14(15)18)12(3)20-17-19-10-11(2)16(21-17)22(4)5/h7-10,12H,6H2,1-5H3,(H,19,20,21)
InChIKeyCFAAAGROQLCIER-UHFFFAOYSA-N
XLogP3.56
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-ethoxy-3-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 28702275
N-[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]pentan-1-amine
CID 29064082
N-[1-(3,4-diethoxyphenyl)ethyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133370583
4-(dimethylamino)-4-(4-ethoxy-3-fluorophenyl)butan-1-ol
CID 116907790
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
1-(4-ethoxy-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 112512391
2-amino-2-(4-ethoxy-3-fluorophenyl)-N,N-dimethylacetamide
CID 116850116
N-ethyl-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 43285227
4-N,4-N,5-trimethyl-2-N-[(2R)-1-pyridin-3-ylpropan-2-yl]pyrimidine-2,4-diamine
CID 95141969
N-[1-[3-fluoro-4-(2-propoxyethoxy)phenyl]ethyl]propan-1-amine
CID 63685288
5,6-diethyl-N-[1-(3-fluoro-4-methylphenyl)ethyl]-1,2,4-triazin-3-amine
CID 105362742
5-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-2-ethoxyaniline
CID 63451474

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine (CID 135104844) is 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine is CCOc1ccc(C(C)Nc2ncc(C)c(N(C)C)n2)cc1F.
What is the InChIKey of 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
The InChIKey is CFAAAGROQLCIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-6-23-15-8-7-13(9-14(15)18)12(3)20-17-19-10-11(2)16(21-17)22(4)5/h7-10,12H,6H2,1-5H3,(H,19,20,21).
What are the key properties of 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine has a molecular weight of 318.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 135104844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).