6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid

C13H12FN3O2 — CID 82169806

IUPAC6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
SMILESCCNc1cc(C(=O)O)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O2/c1-2-15-11-7-10(13(18)19)16-12(17-11)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyHIWCXAKERSZSEW-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.41
Rot. Bonds4

About 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid

6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid (PubChem CID 82169806) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
PubChem CID82169806
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
SMILESCCNc1cc(C(=O)O)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O2/c1-2-15-11-7-10(13(18)19)16-12(17-11)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyHIWCXAKERSZSEW-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(butan-2-ylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid
CID 82170035
6-(ethylamino)-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 82169826
6-(ethylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82169824
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
2-ethyl-6-(ethylamino)pyrimidine-4-carboxylic acid
CID 82169792
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
6-(ethylamino)-2-[(2-fluorophenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82169857
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 161296573
6-(ethylamino)-2-(methylsulfanylmethyl)pyrimidine-4-carboxylic acid
CID 82169840
2-(4-chlorophenyl)-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 82169881
N-[(4-fluorophenyl)methyl]-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853112

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid (CID 82169806) is 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid is CCNc1cc(C(=O)O)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is HIWCXAKERSZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-2-15-11-7-10(13(18)19)16-12(17-11)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid?
6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-2-(4-fluorophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).