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

C19H24N3O3- — CID 19392533

IUPAC4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
SMILESCCCCOc1ccc(CCNc2ncnc(CC)c2C(=O)[O-])cc1
InChIInChI=1S/C19H25N3O3/c1-3-5-12-25-15-8-6-14(7-9-15)10-11-20-18-17(19(23)24)16(4-2)21-13-22-18/h6-9,13H,3-5,10-12H2,1-2H3,(H,23,24)(H,20,21,22)/p-1
InChIKeyIVNVDXNZVRUVON-UHFFFAOYSA-M
MW342.42 g/mol
LogP2.24
Rot. Bonds10

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

4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate (PubChem CID 19392533) has the molecular formula C19H24N3O3- and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
PubChem CID19392533
Molecular FormulaC19H24N3O3-
Molecular Weight342.42 g/mol
Exact Mass342.18
IUPAC Name4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
SMILESCCCCOc1ccc(CCNc2ncnc(CC)c2C(=O)[O-])cc1
InChIInChI=1S/C19H25N3O3/c1-3-5-12-25-15-8-6-14(7-9-15)10-11-20-18-17(19(23)24)16(4-2)21-13-22-18/h6-9,13H,3-5,10-12H2,1-2H3,(H,23,24)(H,20,21,22)/p-1
InChIKeyIVNVDXNZVRUVON-UHFFFAOYSA-M
XLogP2.24
TPSA87.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.24
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

methyl 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate
CID 22407589
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
1-[4-[2-[(5,6-diethylpyrimidin-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 91147673
4-(4-nonylphenoxy)butanoate
CID 22965467
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
2-(4-pentoxyphenyl)acetate
CID 7009494
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
3-amino-N-[2-(4-butoxyphenyl)ethyl]propanamide;hydrochloride
CID 119284641
N-[2-(4-butoxyphenyl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015298
5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
CID 118344893
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
The IUPAC name of 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate (CID 19392533) is 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
The canonical SMILES for 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate is CCCCOc1ccc(CCNc2ncnc(CC)c2C(=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
The InChIKey is IVNVDXNZVRUVON-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N3O3/c1-3-5-12-25-15-8-6-14(7-9-15)10-11-20-18-17(19(23)24)16(4-2)21-13-22-18/h6-9,13H,3-5,10-12H2,1-2H3,(H,23,24)(H,20,21,22)/p-1.
What are the key properties of 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate?
4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butoxyphenyl)ethylamino]-6-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 19392533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).