benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate

C17H18N2O4 — CID 148661979

IUPACbenzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate
SMILESO=C(CCc1nc2c(c(=O)[nH]1)COCC2)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-16(23-10-12-4-2-1-3-5-12)7-6-15-18-14-8-9-22-11-13(14)17(21)19-15/h1-5H,6-11H2,(H,18,19,21)
InChIKeyNNYYWTQZTIMCBQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.52
Rot. Bonds5

About benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate

benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate (PubChem CID 148661979) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate
PubChem CID148661979
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namebenzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate
SMILESO=C(CCc1nc2c(c(=O)[nH]1)COCC2)OCc1ccccc1
InChIInChI=1S/C17H18N2O4/c20-16(23-10-12-4-2-1-3-5-12)7-6-15-18-14-8-9-22-11-13(14)17(21)19-15/h1-5H,6-11H2,(H,18,19,21)
InChIKeyNNYYWTQZTIMCBQ-UHFFFAOYSA-N
XLogP1.52
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
CID 136930792
2-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866602
azane;benzyl 3-phenylpropanoate
CID 175136325
2-methyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 158425326
2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696239
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
[2-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]hydrazine
CID 106473494
2-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472008
benzyl 4-phenylbutanoate
CID 11961623
2-(2,6-dichlorophenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696469

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate (CID 148661979) is benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate.
What is the SMILES notation for benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate is O=C(CCc1nc2c(c(=O)[nH]1)COCC2)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is NNYYWTQZTIMCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-16(23-10-12-4-2-1-3-5-12)7-6-15-18-14-8-9-22-11-13(14)17(21)19-15/h1-5H,6-11H2,(H,18,19,21).
What are the key properties of benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate?
benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 314.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 148661979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).