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

C16H19FN2O3 — CID 2855639

IUPACbutan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc(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)
InChIKeyYHGBEXBOTMKLNV-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.80
Rot. Bonds4

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

butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855639) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855639
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Namebutan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc(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)
InChIKeyYHGBEXBOTMKLNV-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855639) is butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC(C)OC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1.
What is the InChIKey of butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YHGBEXBOTMKLNV-UHFFFAOYSA-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).
What are the key properties of butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
butan-2-yl 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 butan-2-yl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).