ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate

C17H21N3O3 — CID 2057828

IUPACethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(-c2ncc(C(=O)OCC)c(N)n2)cc1
InChIInChI=1S/C17H21N3O3/c1-3-5-10-23-13-8-6-12(7-9-13)16-19-11-14(15(18)20-16)17(21)22-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20)
InChIKeyREGZLHMNAHWPMY-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 2057828) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate
PubChem CID2057828
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCOc1ccc(-c2ncc(C(=O)OCC)c(N)n2)cc1
InChIInChI=1S/C17H21N3O3/c1-3-5-10-23-13-8-6-12(7-9-13)16-19-11-14(15(18)20-16)17(21)22-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20)
InChIKeyREGZLHMNAHWPMY-UHFFFAOYSA-N
XLogP3.08
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate (CID 2057828) is ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate is CCCCOc1ccc(-c2ncc(C(=O)OCC)c(N)n2)cc1.
What is the InChIKey of ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is REGZLHMNAHWPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-5-10-23-13-8-6-12(7-9-13)16-19-11-14(15(18)20-16)17(21)22-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(4-butoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2057828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).