methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate

C13H12FN3O2 — CID 114214008

IUPACmethyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1Nc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c1-8-15-7-11(13(18)19-2)12(16-8)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,15,16,17)
InChIKeySZJVFRGRCXHXBX-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.45
Rot. Bonds3

About methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate

methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate (PubChem CID 114214008) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
PubChem CID114214008
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Namemethyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1Nc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O2/c1-8-15-7-11(13(18)19-2)12(16-8)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,15,16,17)
InChIKeySZJVFRGRCXHXBX-UHFFFAOYSA-N
XLogP2.45
TPSA64.11 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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
methyl 4-(4-fluoroanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 142661738
methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214600
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214772
ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate
CID 108775541
methyl 4-[(1-ethylcyclopropyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214814
methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214345
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate
CID 57361134
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-methyl-4-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxylate
CID 114214014
methyl 2-methyl-4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
CID 114214204

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate (CID 114214008) is methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate is COC(=O)c1cnc(C)nc1Nc1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate?
The InChIKey is SZJVFRGRCXHXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-8-15-7-11(13(18)19-2)12(16-8)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate?
methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate has a molecular weight of 261.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).