methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate

C15H15FN2O3 — CID 136770487

IUPACmethyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate
SMILESCCCc1c(-c2cc(F)cc(C(=O)OC)c2)nc[nH]c1=O
InChIInChI=1S/C15H15FN2O3/c1-3-4-12-13(17-8-18-14(12)19)9-5-10(15(20)21-2)7-11(16)6-9/h5-8H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyQHVRBFWPJKMHQO-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.32
Rot. Bonds4

About methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate

methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate (PubChem CID 136770487) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate
PubChem CID136770487
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Namemethyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate
SMILESCCCc1c(-c2cc(F)cc(C(=O)OC)c2)nc[nH]c1=O
InChIInChI=1S/C15H15FN2O3/c1-3-4-12-13(17-8-18-14(12)19)9-5-10(15(20)21-2)7-11(16)6-9/h5-8H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyQHVRBFWPJKMHQO-UHFFFAOYSA-N
XLogP2.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
CID 136770482
methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
CID 106522919
5-ethyl-4-(3-fluoro-5-methylphenyl)-1H-pyrimidin-6-one
CID 136955627
methyl 3,5-difluorobenzoate
CID 2775360
4-(2-fluoro-5-methylphenyl)-5-propyl-1H-pyrimidin-6-one
CID 136691841
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
CID 103186726
methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate
CID 164527687
4-[2-(2-methoxyethoxy)phenyl]-5-propyl-1H-pyrimidin-6-one
CID 136770102
methyl 3-fluoro-5-(2-propylpyrazol-3-yl)benzoate
CID 103186431
methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526814
methyl 3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoate
CID 164527005

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate?
The IUPAC name of methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate (CID 136770487) is methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate is CCCc1c(-c2cc(F)cc(C(=O)OC)c2)nc[nH]c1=O.
What is the InChIKey of methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate?
The InChIKey is QHVRBFWPJKMHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-3-4-12-13(17-8-18-14(12)19)9-5-10(15(20)21-2)7-11(16)6-9/h5-8H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate?
methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate has a molecular weight of 290.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate is sourced from PubChem (CID 136770487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).