[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H19FN2O3 — CID 752625

IUPAC[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-4-9(2)22-15(20)13-10(3)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h5-9,14H,4H2,1-3H3,(H2,18,19,21)/t9-,14-/m1/s1
InChIKeyYHGBEXBOTMKLNV-YMTOWFKASA-N
MW306.34 g/mol
LogP2.80
Rot. Bonds4

About [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 752625) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID752625
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-4-9(2)22-15(20)13-10(3)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h5-9,14H,4H2,1-3H3,(H2,18,19,21)/t9-,14-/m1/s1
InChIKeyYHGBEXBOTMKLNV-YMTOWFKASA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-butan-2-yl] (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 742670
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
[(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722790
propan-2-yl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 746979
[(2S)-butan-2-yl] (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 717429
propan-2-yl 6-methyl-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3152119
[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 781687
propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 692892
propan-2-yl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2829425
[(2S)-butan-2-yl] (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1250531
3,3-dimethylbutan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131458

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 752625) is [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YHGBEXBOTMKLNV-YMTOWFKASA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-4-9(2)22-15(20)13-10(3)18-16(21)19-14(13)11-5-7-12(17)8-6-11/h5-9,14H,4H2,1-3H3,(H2,18,19,21)/t9-,14-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 752625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).