6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine

C17H20ClN3O — CID 13075485

IUPAC6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
SMILESC=CCc1ccccc1OCCNc1ncnc(Cl)c1CC
InChIInChI=1S/C17H20ClN3O/c1-3-7-13-8-5-6-9-15(13)22-11-10-19-17-14(4-2)16(18)20-12-21-17/h3,5-6,8-9,12H,1,4,7,10-11H2,2H3,(H,19,20,21)
InChIKeyAQBJLLKUCTUMHB-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.91
Rot. Bonds8

About 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine

6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine (PubChem CID 13075485) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
PubChem CID13075485
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
SMILESC=CCc1ccccc1OCCNc1ncnc(Cl)c1CC
InChIInChI=1S/C17H20ClN3O/c1-3-7-13-8-5-6-9-15(13)22-11-10-19-17-14(4-2)16(18)20-12-21-17/h3,5-6,8-9,12H,1,4,7,10-11H2,2H3,(H,19,20,21)
InChIKeyAQBJLLKUCTUMHB-UHFFFAOYSA-N
XLogP3.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-ethyl-N-[2-(2-ethylphenoxy)ethyl]pyrimidin-4-amine
CID 13075482
6-chloro-5-ethyl-N-[2-(2-fluorophenyl)ethyl]pyrimidin-4-amine
CID 63728917
6-chloro-5-ethyl-N-[(2-ethylphenyl)methyl]pyrimidin-4-amine
CID 64695768
N-[2-(2-prop-2-enylphenoxy)ethyl]butan-2-amine
CID 2934658
3-fluoro-N-[2-(2-prop-2-enylphenoxy)ethyl]aniline
CID 62584533
2-[3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]propoxy]ethanol
CID 106311213
6-chloro-5-ethyl-N-(4-propan-2-yloxybutyl)pyrimidin-4-amine
CID 106013674
N-[(2S)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
CID 2182521
N-[(2R)-butan-2-yl]-4-(2-prop-2-enylphenoxy)butan-1-amine
CID 2182519
4-chloro-5-ethyl-6-(2-ethylphenoxy)pyrimidine
CID 55229669
4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]butan-2-ol
CID 64912142
6-chloro-5-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 63728744

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine (CID 13075485) is 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine is C=CCc1ccccc1OCCNc1ncnc(Cl)c1CC.
What is the InChIKey of 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
The InChIKey is AQBJLLKUCTUMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-3-7-13-8-5-6-9-15(13)22-11-10-19-17-14(4-2)16(18)20-12-21-17/h3,5-6,8-9,12H,1,4,7,10-11H2,2H3,(H,19,20,21).
What are the key properties of 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine has a molecular weight of 317.82 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethyl-N-[2-(2-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 13075485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).