2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C14H13ClN2O3 — CID 136696391

IUPAC2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cl)c1-c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C14H13ClN2O3/c1-19-11-4-2-3-9(15)12(11)13-16-10-5-6-20-7-8(10)14(18)17-13/h2-4H,5-7H2,1H3,(H,16,17,18)
InChIKeyZBPCJSYJKXAIAR-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.17
Rot. Bonds2

About 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696391) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696391
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cl)c1-c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C14H13ClN2O3/c1-19-11-4-2-3-9(15)12(11)13-16-10-5-6-20-7-8(10)14(18)17-13/h2-4H,5-7H2,1H3,(H,16,17,18)
InChIKeyZBPCJSYJKXAIAR-UHFFFAOYSA-N
XLogP2.17
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696391) is 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is COc1cccc(Cl)c1-c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is ZBPCJSYJKXAIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-19-11-4-2-3-9(15)12(11)13-16-10-5-6-20-7-8(10)14(18)17-13/h2-4H,5-7H2,1H3,(H,16,17,18).
What are the key properties of 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 292.72 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxyphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).