2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide

C17H20FN3O3 — CID 16661478

IUPAC2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide
SMILESCN1C(=O)C(=O)C(C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)C
InChIInChI=1S/C17H20FN3O3/c1-17(2,3)16-20-12(13(22)15(24)21(16)4)14(23)19-9-10-5-7-11(18)8-6-10/h5-8,12H,9H2,1-4H3,(H,19,23)
InChIKeyIWDXJMNLHYOWQI-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.30
Rot. Bonds3

About 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide

2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide (PubChem CID 16661478) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide
PubChem CID16661478
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide
SMILESCN1C(=O)C(=O)C(C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)C
InChIInChI=1S/C17H20FN3O3/c1-17(2,3)16-20-12(13(22)15(24)21(16)4)14(23)19-9-10-5-7-11(18)8-6-10/h5-8,12H,9H2,1-4H3,(H,19,23)
InChIKeyIWDXJMNLHYOWQI-UHFFFAOYSA-N
XLogP1.30
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

8-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10247941
9-[2-(dimethylamino)-2-oxoethyl]sulfonyl-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10027528
N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-3,4-dioxo-2,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxamide
CID 10001950
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123328566
(9R)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-9-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 11756842
N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-4,5-dihydropyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 71593514
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
CID 57389855
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
N-[(4-fluorophenyl)methyl]-9-[methyl([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3,4-dioxo-6,7,8,9-tetrahydro-2H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 10368383

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide (CID 16661478) is 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide is CN1C(=O)C(=O)C(C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide?
The InChIKey is IWDXJMNLHYOWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-17(2,3)16-20-12(13(22)15(24)21(16)4)14(23)19-9-10-5-7-11(18)8-6-10/h5-8,12H,9H2,1-4H3,(H,19,23).
What are the key properties of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide?
2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-5,6-dioxo-4H-pyrimidine-4-carboxamide is sourced from PubChem (CID 16661478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).