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

C24H22Cl2N4O3S — CID 2461312

IUPAC7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(CN3CCN(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
InChIKeyMCAOJRUZVGDQCS-UHFFFAOYSA-N
MW517.44 g/mol
LogP3.97
Rot. Bonds4

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

7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 2461312) has the molecular formula C24H22Cl2N4O3S and a molecular weight of 517.44 g/mol. Its IUPAC name is 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID2461312
Molecular FormulaC24H22Cl2N4O3S
Molecular Weight517.44 g/mol
Exact Mass516.08
IUPAC Name7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(CN3CCN(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
InChIKeyMCAOJRUZVGDQCS-UHFFFAOYSA-N
XLogP3.97
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8151863
7-[(4-Naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2467162
(2,2-Dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-7-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 16300695
5-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)-1,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632468
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-6-oxo-1H-pyrimidine-2-carboxamide
CID 67382704
7,9-Dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 2461311
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
7,9-Dichloro-8-methyl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 2464088
7-Methyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8106161
2-[[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8151862
2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16266235
2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 16289307

Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-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-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 2461312) is 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-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-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1c(Cl)cn2c(=O)cc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1Cl.
What is the InChIKey of 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MCAOJRUZVGDQCS-UHFFFAOYSA-N. 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.
What are the key properties of 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 517.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2461312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).