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

C20H21Cl2N4O+ — CID 2460243

IUPAC7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(C[NH+]3CCN(c4ccccc4)CC3)nc2c1Cl
InChIInChI=1S/C20H20Cl2N4O/c1-14-17(21)13-26-18(27)11-15(23-20(26)19(14)22)12-24-7-9-25(10-8-24)16-5-3-2-4-6-16/h2-6,11,13H,7-10,12H2,1H3/p+1
InChIKeyGFYXGKDVJJHMTA-UHFFFAOYSA-O
MW404.32 g/mol
LogP2.21
Rot. Bonds3

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

7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 2460243) has the molecular formula C20H21Cl2N4O+ and a molecular weight of 404.32 g/mol. Its IUPAC name is 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID2460243
Molecular FormulaC20H21Cl2N4O+
Molecular Weight404.32 g/mol
Exact Mass403.11
IUPAC Name7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(Cl)cn2c(=O)cc(C[NH+]3CCN(c4ccccc4)CC3)nc2c1Cl
InChIInChI=1S/C20H20Cl2N4O/c1-14-17(21)13-26-18(27)11-15(23-20(26)19(14)22)12-24-7-9-25(10-8-24)16-5-3-2-4-6-16/h2-6,11,13H,7-10,12H2,1H3/p+1
InChIKeyGFYXGKDVJJHMTA-UHFFFAOYSA-O
XLogP2.21
TPSA42.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 2460243) is 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-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-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1c(Cl)cn2c(=O)cc(C[NH+]3CCN(c4ccccc4)CC3)nc2c1Cl.
What is the InChIKey of 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GFYXGKDVJJHMTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20Cl2N4O/c1-14-17(21)13-26-18(27)11-15(23-20(26)19(14)22)12-24-7-9-25(10-8-24)16-5-3-2-4-6-16/h2-6,11,13H,7-10,12H2,1H3/p+1.
What are the key properties of 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 404.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2460243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).