methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate

C20H27N3O3 — CID 22407589

IUPACmethyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
SMILESCCCCOc1ccc(CCNc2ncnc(CC)c2C(=O)OC)cc1
InChIInChI=1S/C20H27N3O3/c1-4-6-13-26-16-9-7-15(8-10-16)11-12-21-19-18(20(24)25-3)17(5-2)22-14-23-19/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,22,23)
InChIKeyJHJGIOJABBBULD-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.66
Rot. Bonds10

About methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate

methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate (PubChem CID 22407589) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
PubChem CID22407589
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Namemethyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
SMILESCCCCOc1ccc(CCNc2ncnc(CC)c2C(=O)OC)cc1
InChIInChI=1S/C20H27N3O3/c1-4-6-13-26-16-9-7-15(8-10-16)11-12-21-19-18(20(24)25-3)17(5-2)22-14-23-19/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,22,23)
InChIKeyJHJGIOJABBBULD-UHFFFAOYSA-N
XLogP3.66
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
CID 19392533
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
methyl 4-ethyl-6-methylpyrimidine-5-carboxylate
CID 58781568
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
1-[4-[2-[(5,6-diethylpyrimidin-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 91147673
N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
1-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678
3-amino-N-[2-(4-butoxyphenyl)ethyl]propanamide;hydrochloride
CID 119284641
2-(4-ethylphenoxy)-N-methoxyacetamide
CID 60716979

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate (CID 22407589) is methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate is CCCCOc1ccc(CCNc2ncnc(CC)c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
The InChIKey is JHJGIOJABBBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-6-13-26-16-9-7-15(8-10-16)11-12-21-19-18(20(24)25-3)17(5-2)22-14-23-19/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,22,23).
What are the key properties of methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 22407589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).