2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H19FN2O3 — CID 750013

IUPAC2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2F)NC(=O)N1
InChIInChI=1S/C16H19FN2O3/c1-9(2)8-22-15(20)13-10(3)18-16(21)19-14(13)11-6-4-5-7-12(11)17/h4-7,9,14H,8H2,1-3H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyWBTWEDAFVHBYRK-AWEZNQCLSA-N
MW306.34 g/mol
LogP2.65
Rot. Bonds4

About 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 750013) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID750013
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2F)NC(=O)N1
InChIInChI=1S/C16H19FN2O3/c1-9(2)8-22-15(20)13-10(3)18-16(21)19-14(13)11-6-4-5-7-12(11)17/h4-7,9,14H,8H2,1-3H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyWBTWEDAFVHBYRK-AWEZNQCLSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2831698
2-methylpropyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722624
2-propan-2-yloxyethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855511
benzyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2853499
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855437
4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2912658
2-methylpropyl 4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846052
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
cyclopentyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 740803
(4R)-5-acetyl-4-(2-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 781417

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 750013) is 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2F)NC(=O)N1.
What is the InChIKey of 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WBTWEDAFVHBYRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-9(2)8-22-15(20)13-10(3)18-16(21)19-14(13)11-6-4-5-7-12(11)17/h4-7,9,14H,8H2,1-3H3,(H2,18,19,21)/t14-/m0/s1.
What are the key properties of 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 750013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).