7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C24H29Cl2N4O3S+ — CID 2464087

IUPAC7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(=O)n4cc(Cl)c(C)c(Cl)c4n3)CC2)c1C
InChIInChI=1S/C24H28Cl2N4O3S/c1-14-10-15(2)17(4)23(16(14)3)34(32,33)29-8-6-28(7-9-29)12-19-11-21(31)30-13-20(25)18(5)22(26)24(30)27-19/h10-11,13H,6-9,12H2,1-5H3/p+1
InChIKeyVNCCEXPKMQDEJA-UHFFFAOYSA-O
MW524.49 g/mol
LogP2.63
Rot. Bonds4

About 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 2464087) has the molecular formula C24H29Cl2N4O3S+ and a molecular weight of 524.49 g/mol. Its IUPAC name is 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID2464087
Molecular FormulaC24H29Cl2N4O3S+
Molecular Weight524.49 g/mol
Exact Mass523.13
IUPAC Name7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(=O)n4cc(Cl)c(C)c(Cl)c4n3)CC2)c1C
InChIInChI=1S/C24H28Cl2N4O3S/c1-14-10-15(2)17(4)23(16(14)3)34(32,33)29-8-6-28(7-9-29)12-19-11-21(31)30-13-20(25)18(5)22(26)24(30)27-19/h10-11,13H,6-9,12H2,1-5H3/p+1
InChIKeyVNCCEXPKMQDEJA-UHFFFAOYSA-O
XLogP2.63
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 2464087) is 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(=O)n4cc(Cl)c(C)c(Cl)c4n3)CC2)c1C.
What is the InChIKey of 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VNCCEXPKMQDEJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28Cl2N4O3S/c1-14-10-15(2)17(4)23(16(14)3)34(32,33)29-8-6-28(7-9-29)12-19-11-21(31)30-13-20(25)18(5)22(26)24(30)27-19/h10-11,13H,6-9,12H2,1-5H3/p+1.
What are the key properties of 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 524.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2464087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).