2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone

C26H27N3O3S — CID 2136987

IUPAC2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C26H27N3O3S/c1-17-6-11-22-19(14-17)15-21-25(32-22)27-24(18-7-9-20(31-2)10-8-18)28-26(21)33-16-23(30)29-12-4-3-5-13-29/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyJKGOWNVXVLTHFX-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.26
Rot. Bonds5

About 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2136987) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID2136987
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2cc(C)ccc2O3)cc1
InChIInChI=1S/C26H27N3O3S/c1-17-6-11-22-19(14-17)15-21-25(32-22)27-24(18-7-9-20(31-2)10-8-18)28-26(21)33-16-23(30)29-12-4-3-5-13-29/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyJKGOWNVXVLTHFX-UHFFFAOYSA-N
XLogP5.26
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 2136987) is 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2cc(C)ccc2O3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is JKGOWNVXVLTHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-6-11-22-19(14-17)15-21-25(32-22)27-24(18-7-9-20(31-2)10-8-18)28-26(21)33-16-23(30)29-12-4-3-5-13-29/h6-11,14H,3-5,12-13,15-16H2,1-2H3.
What are the key properties of 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 461.59 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-7-methyl-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2136987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).