3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

C16H18Cl2N4OS — CID 139509468

IUPAC3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESCC1(CN)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)C1
InChIInChI=1S/C16H18Cl2N4OS/c1-16(8-19)5-6-22(9-16)14-15(23)21-12(7-20-14)24-11-4-2-3-10(17)13(11)18/h2-4,7H,5-6,8-9,19H2,1H3,(H,21,23)
InChIKeyCUCPROKEXAIMCC-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.40
Rot. Bonds4

About 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one

3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (PubChem CID 139509468) has the molecular formula C16H18Cl2N4OS and a molecular weight of 385.32 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
PubChem CID139509468
Molecular FormulaC16H18Cl2N4OS
Molecular Weight385.32 g/mol
Exact Mass384.06
IUPAC Name3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
SMILESCC1(CN)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)C1
InChIInChI=1S/C16H18Cl2N4OS/c1-16(8-19)5-6-22(9-16)14-15(23)21-12(7-20-14)24-11-4-2-3-10(17)13(11)18/h2-4,7H,5-6,8-9,19H2,1H3,(H,21,23)
InChIKeyCUCPROKEXAIMCC-UHFFFAOYSA-N
XLogP3.40
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one (CID 139509468) is 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The canonical SMILES for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is CC1(CN)CCN(c2ncc(Sc3cccc(Cl)c3Cl)[nH]c2=O)C1.
What is the InChIKey of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
The InChIKey is CUCPROKEXAIMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4OS/c1-16(8-19)5-6-22(9-16)14-15(23)21-12(7-20-14)24-11-4-2-3-10(17)13(11)18/h2-4,7H,5-6,8-9,19H2,1H3,(H,21,23).
What are the key properties of 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one?
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one has a molecular weight of 385.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one is sourced from PubChem (CID 139509468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).