2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide

C23H22N4O6S — CID 16832364

IUPAC2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1
InChIInChI=1S/C23H22N4O6S/c1-27-22(30)17(21(29)26-15-4-3-5-16(9-15)31-2)11-25-23(27)34-12-20(28)24-10-14-6-7-18-19(8-14)33-13-32-18/h3-9,11H,10,12-13H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyBKAQXUCELUAYKZ-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.18
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide

2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 16832364) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID16832364
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1
InChIInChI=1S/C23H22N4O6S/c1-27-22(30)17(21(29)26-15-4-3-5-16(9-15)31-2)11-25-23(27)34-12-20(28)24-10-14-6-7-18-19(8-14)33-13-32-18/h3-9,11H,10,12-13H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyBKAQXUCELUAYKZ-UHFFFAOYSA-N
XLogP2.18
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (CID 16832364) is 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is BKAQXUCELUAYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-27-22(30)17(21(29)26-15-4-3-5-16(9-15)31-2)11-25-23(27)34-12-20(28)24-10-14-6-7-18-19(8-14)33-13-32-18/h3-9,11H,10,12-13H2,1-2H3,(H,24,28)(H,26,29).
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-methoxyphenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 16832364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).