9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C21H26N4O4S — CID 156868087

IUPAC9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCOc1ccc(SCCN2CCn3c(C4CCCN4C)nc(=O)c(O)c3C2=O)cc1
InChIInChI=1S/C21H26N4O4S/c1-23-9-3-4-16(23)19-22-20(27)18(26)17-21(28)24(10-11-25(17)19)12-13-30-15-7-5-14(29-2)6-8-15/h5-8,16,26H,3-4,9-13H2,1-2H3
InChIKeyAMHHBLLOBVBKCW-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.97
Rot. Bonds6

About 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 156868087) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID156868087
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCOc1ccc(SCCN2CCn3c(C4CCCN4C)nc(=O)c(O)c3C2=O)cc1
InChIInChI=1S/C21H26N4O4S/c1-23-9-3-4-16(23)19-22-20(27)18(26)17-21(28)24(10-11-25(17)19)12-13-30-15-7-5-14(29-2)6-8-15/h5-8,16,26H,3-4,9-13H2,1-2H3
InChIKeyAMHHBLLOBVBKCW-UHFFFAOYSA-N
XLogP1.97
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 156868087) is 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is COc1ccc(SCCN2CCn3c(C4CCCN4C)nc(=O)c(O)c3C2=O)cc1.
What is the InChIKey of 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is AMHHBLLOBVBKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-23-9-3-4-16(23)19-22-20(27)18(26)17-21(28)24(10-11-25(17)19)12-13-30-15-7-5-14(29-2)6-8-15/h5-8,16,26H,3-4,9-13H2,1-2H3.
What are the key properties of 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 430.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 156868087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).