2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C11H16N2O2 — CID 136696218

IUPAC2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(C)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H16N2O2/c1-3-7(2)10-12-9-4-5-15-6-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyBKVLRMNVNXBBDH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.36
Rot. Bonds2

About 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696218) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696218
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(C)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H16N2O2/c1-3-7(2)10-12-9-4-5-15-6-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyBKVLRMNVNXBBDH-UHFFFAOYSA-N
XLogP1.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696151
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-(3,3-Difluorocyclopentyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 137010989
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
2-((isobutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244071
2-((propylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244072
2-(Methylaminomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136244073
2-[(Cyclopropylmethyl-amino)-methyl]-3,5,7,8-tetrahydro-pyrano[4,3-d]pyrimidin-4-one
CID 136244074

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696218) is 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CCC(C)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BKVLRMNVNXBBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-7(2)10-12-9-4-5-15-6-8(9)11(14)13-10/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 208.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).