7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

C24H23Cl2N4O3S+ — CID 2461311

IUPAC7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(C[NH+]3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1Cl
InChIInChI=1S/C24H22Cl2N4O3S/c1-16-21(25)15-30-22(31)13-19(27-24(30)23(16)26)14-28-8-10-29(11-9-28)34(32,33)20-7-6-17-4-2-3-5-18(17)12-20/h2-7,12-13,15H,8-11,14H2,1H3/p+1
InChIKeyMCAOJRUZVGDQCS-UHFFFAOYSA-O
MW518.45 g/mol
LogP2.55
Rot. Bonds4

About 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 2461311) has the molecular formula C24H23Cl2N4O3S+ and a molecular weight of 518.45 g/mol. Its IUPAC name is 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID2461311
Molecular FormulaC24H23Cl2N4O3S+
Molecular Weight518.45 g/mol
Exact Mass517.09
IUPAC Name7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(C[NH+]3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1Cl
InChIInChI=1S/C24H22Cl2N4O3S/c1-16-21(25)15-30-22(31)13-19(27-24(30)23(16)26)14-28-8-10-29(11-9-28)34(32,33)20-7-6-17-4-2-3-5-18(17)12-20/h2-7,12-13,15H,8-11,14H2,1H3/p+1
InChIKeyMCAOJRUZVGDQCS-UHFFFAOYSA-O
XLogP2.55
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 2461311) is 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-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-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1c(Cl)cn2c(=O)cc(C[NH+]3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1Cl.
What is the InChIKey of 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MCAOJRUZVGDQCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22Cl2N4O3S/c1-16-21(25)15-30-22(31)13-19(27-24(30)23(16)26)14-28-8-10-29(11-9-28)34(32,33)20-7-6-17-4-2-3-5-18(17)12-20/h2-7,12-13,15H,8-11,14H2,1H3/p+1.
What are the key properties of 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 518.45 g/mol, XLogP of 2.55, 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-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2461311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).