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

C13H18N2O4 — CID 136930792

IUPACethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
SMILESCCOC(=O)CCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H18N2O4/c1-2-19-12(16)5-3-4-11-14-10-6-7-18-8-9(10)13(17)15-11/h2-8H2,1H3,(H,14,15,17)
InChIKeyQEHZYCHTSAOTCB-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.73
Rot. Bonds5

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

ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate (PubChem CID 136930792) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
PubChem CID136930792
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate
SMILESCCOC(=O)CCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C13H18N2O4/c1-2-19-12(16)5-3-4-11-14-10-6-7-18-8-9(10)13(17)15-11/h2-8H2,1H3,(H,14,15,17)
InChIKeyQEHZYCHTSAOTCB-UHFFFAOYSA-N
XLogP0.73
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
benzyl 3-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoate
CID 148661979
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-(butan-2-ylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696363
2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866602
2-methoxyethyl-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamic acid
CID 136627244
2-[(2,2,2-trifluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627274
tert-butyl N-(cyclopropylmethyl)-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]carbamate
CID 136627243
2-(piperazin-1-ylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982292
2-(1-aminocyclopropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136765463
2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
CID 136699527
2-(1-ethoxycyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate?
The IUPAC name of ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate (CID 136930792) is ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate is CCOC(=O)CCCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate?
The InChIKey is QEHZYCHTSAOTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-19-12(16)5-3-4-11-14-10-6-7-18-8-9(10)13(17)15-11/h2-8H2,1H3,(H,14,15,17).
What are the key properties of ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate?
ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate has a molecular weight of 266.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoate is sourced from PubChem (CID 136930792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).