2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C14H13FN2O2 — CID 136696200

IUPAC2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCc1cc(F)ccc1-c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C14H13FN2O2/c1-8-6-9(15)2-3-10(8)13-16-12-4-5-19-7-11(12)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeySCGWVBDPXZBJSA-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.96
Rot. Bonds1

About 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696200) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696200
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCc1cc(F)ccc1-c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C14H13FN2O2/c1-8-6-9(15)2-3-10(8)13-16-12-4-5-19-7-11(12)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeySCGWVBDPXZBJSA-UHFFFAOYSA-N
XLogP1.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Bromophenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741893
2-(4-Chlorophenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741844
2-(4-(Trifluoromethyl)phenyl)-5,6-dihydro-3H-pyrano[3,4-D]pyrimidin-4(8H)-one
CID 135741861
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741891
2-(P-Tolyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 136219324
Ethyl 5-fluoro-1,6-dihydro-6-oxo-2-phenyl-4-pyrimidinecarboxylate
CID 135744231
2-(2-fluorophenyl)-7,8-dihydro-3H-quinazolin-4-one
CID 135461169
ethyl 6-oxo-2,4-diphenyl-1H-pyrimidine-5-carboxylate
CID 136051309
4,5-dimethyl-2-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135597705
methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 135837530
2-(4-fluorophenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136034683
2-((2,4-difluorobenzylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136612913

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696200) is 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is Cc1cc(F)ccc1-c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is SCGWVBDPXZBJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-8-6-9(15)2-3-10(8)13-16-12-4-5-19-7-11(12)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 260.27 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).