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

C13H12FN3O2 — CID 90344614

IUPACethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N)ncc1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c1-2-19-12(18)11-10(7-16-13(15)17-11)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyJYLIKKQLFSWCAB-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.04
Rot. Bonds3

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

ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate (PubChem CID 90344614) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate
PubChem CID90344614
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Nameethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N)ncc1-c1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c1-2-19-12(18)11-10(7-16-13(15)17-11)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyJYLIKKQLFSWCAB-UHFFFAOYSA-N
XLogP2.04
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 67218051
6-(3-Fluorophenyl)pyrimidine-4-carboxylic acid
CID 67218312
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
6-(2,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 44633501
[2-[(4-Methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2099678
Ethyl 2-amino-4-phenylpyrimidine-5-carboxylate
CID 254928
Ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 129010753
6-(4-Fluorophenyl)pyrimidine-4-carboxylic acid
CID 22831616
Ethyl 2-(dimethylamino)-4-phenylpyrimidine-5-carboxylate
CID 10754586
3-[2-(Dimethylamino)-4-morpholin-2-ylpyrimidin-5-yl]benzamide
CID 66509789
4-(2-(Dimethylamino)-4-(morpholin-2-yl)pyrimidin-5-yl)benzamide
CID 66509790
4-(3,5-Difluorophenyl)-2-[(2-methoxyethyl)amino]pyrimidine-5-carboxylic acid
CID 91915962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate (CID 90344614) is ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(N)ncc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate?
The InChIKey is JYLIKKQLFSWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-2-19-12(18)11-10(7-16-13(15)17-11)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate?
ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate has a molecular weight of 261.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-fluorophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 90344614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).