ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C12H22N2O2 — CID 144917811

IUPACethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC.CC.Cc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C8H10N2O2.2C2H6/c1-5-9-7-2-3-12-4-6(7)8(11)10-5;2*1-2/h2-4H2,1H3,(H,9,10,11);2*1-2H3
InChIKeyMVNLPWZPFCJLPY-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.20
Rot. Bonds

About ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 144917811) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID144917811
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC.CC.Cc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C8H10N2O2.2C2H6/c1-5-9-7-2-3-12-4-6(7)8(11)10-5;2*1-2/h2-4H2,1H3,(H,9,10,11);2*1-2H3
InChIKeyMVNLPWZPFCJLPY-UHFFFAOYSA-N
XLogP2.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-fluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627235
2-((2,2-difluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627267
2-((2,2,2-trifluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627274
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696151
2-(2,2,2-Trifluoroethoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696208
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696284
2-(2,2,2-Trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696335
2-(3,3,3-Trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982249
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982269
2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851
2-(Aminomethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741894
2-(Chloromethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741947

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 144917811) is ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC.CC.Cc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is MVNLPWZPFCJLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.2C2H6/c1-5-9-7-2-3-12-4-6(7)8(11)10-5;2*1-2/h2-4H2,1H3,(H,9,10,11);2*1-2H3.
What are the key properties of ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 144917811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).