diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium

C22H32N3O2S+ — CID 7554539

IUPACdiethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium
SMILESCC[NH+](CC)CCSc1nc(-c2ccc(OC)cc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C22H31N3O2S/c1-6-25(7-2)12-13-28-21-18-15-27-22(3,4)14-19(18)23-20(24-21)16-8-10-17(26-5)11-9-16/h8-11H,6-7,12-15H2,1-5H3/p+1
InChIKeyMAOQCQDFTXCKEK-UHFFFAOYSA-O
MW402.58 g/mol
LogP3.02
Rot. Bonds8

About diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium

diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium (PubChem CID 7554539) has the molecular formula C22H32N3O2S+ and a molecular weight of 402.58 g/mol. Its IUPAC name is diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium
PubChem CID7554539
Molecular FormulaC22H32N3O2S+
Molecular Weight402.58 g/mol
Exact Mass402.22
IUPAC Namediethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium
SMILESCC[NH+](CC)CCSc1nc(-c2ccc(OC)cc2)nc2c1COC(C)(C)C2
InChIInChI=1S/C22H31N3O2S/c1-6-25(7-2)12-13-28-21-18-15-27-22(3,4)14-19(18)23-20(24-21)16-8-10-17(26-5)11-9-16/h8-11H,6-7,12-15H2,1-5H3/p+1
InChIKeyMAOQCQDFTXCKEK-UHFFFAOYSA-O
XLogP3.02
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium?
The IUPAC name of diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium (CID 7554539) is diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium is CC[NH+](CC)CCSc1nc(-c2ccc(OC)cc2)nc2c1COC(C)(C)C2.
What is the InChIKey of diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium?
The InChIKey is MAOQCQDFTXCKEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O2S/c1-6-25(7-2)12-13-28-21-18-15-27-22(3,4)14-19(18)23-20(24-21)16-8-10-17(26-5)11-9-16/h8-11H,6-7,12-15H2,1-5H3/p+1.
What are the key properties of diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium?
diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium has a molecular weight of 402.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium is sourced from PubChem (CID 7554539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).