ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H20FN3O3 — CID 86910193

IUPACethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNc2ccc(C)cc2F)NC(=O)NC1C
InChIInChI=1S/C16H20FN3O3/c1-4-23-15(21)14-10(3)19-16(22)20-13(14)8-18-12-6-5-9(2)7-11(12)17/h5-7,10,18H,4,8H2,1-3H3,(H2,19,20,22)
InChIKeyFVSBMJSISIIFKJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.06
Rot. Bonds5

About ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 86910193) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID86910193
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Nameethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNc2ccc(C)cc2F)NC(=O)NC1C
InChIInChI=1S/C16H20FN3O3/c1-4-23-15(21)14-10(3)19-16(22)20-13(14)8-18-12-6-5-9(2)7-11(12)17/h5-7,10,18H,4,8H2,1-3H3,(H2,19,20,22)
InChIKeyFVSBMJSISIIFKJ-UHFFFAOYSA-N
XLogP2.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl (4S)-6-[(2,4-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7764040
ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7187507
ethyl 6-[(3-chlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24819890
ethyl (4S)-6-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7892363
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777888
ethyl (4S)-4-methyl-6-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9453872
ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858995
ethyl (4R)-4-methyl-2-oxo-6-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7467374
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
ethyl (4R)-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7651075

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 86910193) is ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNc2ccc(C)cc2F)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FVSBMJSISIIFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-4-23-15(21)14-10(3)19-16(22)20-13(14)8-18-12-6-5-9(2)7-11(12)17/h5-7,10,18H,4,8H2,1-3H3,(H2,19,20,22).
What are the key properties of ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-fluoro-4-methylanilino)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 86910193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).