2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone

C22H27N3O4S — CID 663176

IUPAC2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2)12-18-17(13-29-22)21(30-14-19(26)25-8-10-28-11-9-25)24-20(23-18)15-4-6-16(27-3)7-5-15/h4-7H,8-14H2,1-3H3
InChIKeyPPUNTEIBFUPKSE-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.95
Rot. Bonds5

About 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 663176) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID663176
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2)12-18-17(13-29-22)21(30-14-19(26)25-8-10-28-11-9-25)24-20(23-18)15-4-6-16(27-3)7-5-15/h4-7H,8-14H2,1-3H3
InChIKeyPPUNTEIBFUPKSE-UHFFFAOYSA-N
XLogP2.95
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 663176) is 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone is COc1ccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)COC(C)(C)C3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is PPUNTEIBFUPKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2)12-18-17(13-29-22)21(30-14-19(26)25-8-10-28-11-9-25)24-20(23-18)15-4-6-16(27-3)7-5-15/h4-7H,8-14H2,1-3H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 429.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 663176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).