3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C22H25Cl2N5O4S — CID 67340182

IUPAC3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)C(N)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O
InChIInChI=1S/C22H25Cl2N5O4S/c1-13(2)27-12-20-28(34(32,33)19-6-5-15(23)9-16(19)24)11-17(25)21(30)29(20)18(22(27)31)8-14-4-3-7-26-10-14/h3-7,9-10,13,17-18,20H,8,11-12,25H2,1-2H3
InChIKeyORJVQMWKVBCEEP-UHFFFAOYSA-N
MW526.45 g/mol
LogP1.74
Rot. Bonds5

About 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 67340182) has the molecular formula C22H25Cl2N5O4S and a molecular weight of 526.45 g/mol. Its IUPAC name is 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID67340182
Molecular FormulaC22H25Cl2N5O4S
Molecular Weight526.45 g/mol
Exact Mass525.10
IUPAC Name3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCC(C)N1CC2N(C(=O)C(N)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O
InChIInChI=1S/C22H25Cl2N5O4S/c1-13(2)27-12-20-28(34(32,33)19-6-5-15(23)9-16(19)24)11-17(25)21(30)29(20)18(22(27)31)8-14-4-3-7-26-10-14/h3-7,9-10,13,17-18,20H,8,11-12,25H2,1-2H3
InChIKeyORJVQMWKVBCEEP-UHFFFAOYSA-N
XLogP1.74
TPSA116.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 67340182) is 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CC(C)N1CC2N(C(=O)C(N)CN2S(=O)(=O)c2ccc(Cl)cc2Cl)C(Cc2cccnc2)C1=O.
What is the InChIKey of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is ORJVQMWKVBCEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O4S/c1-13(2)27-12-20-28(34(32,33)19-6-5-15(23)9-16(19)24)11-17(25)21(30)29(20)18(22(27)31)8-14-4-3-7-26-10-14/h3-7,9-10,13,17-18,20H,8,11-12,25H2,1-2H3.
What are the key properties of 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 526.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4-dichlorophenyl)sulfonyl-8-propan-2-yl-6-(pyridin-3-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 67340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).