3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C25H25ClN5O3S+ — CID 175914375

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C25H25ClN5O3S/c26-23-10-9-20(16-27-23)17-29-19-21(25(32)31-11-5-4-8-24(29)31)18-28-12-14-30(15-13-28)35(33,34)22-6-2-1-3-7-22/h1-11,16,19H,12-15,17-18H2/q+1
InChIKeyYMALDVWFQSORLJ-UHFFFAOYSA-N
MW511.03 g/mol
LogP2.19
Rot. Bonds6

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 175914375) has the molecular formula C25H25ClN5O3S+ and a molecular weight of 511.03 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID175914375
Molecular FormulaC25H25ClN5O3S+
Molecular Weight511.03 g/mol
Exact Mass510.14
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C25H25ClN5O3S/c26-23-10-9-20(16-27-23)17-29-19-21(25(32)31-11-5-4-8-24(29)31)18-28-12-14-30(15-13-28)35(33,34)22-6-2-1-3-7-22/h1-11,16,19H,12-15,17-18H2/q+1
InChIKeyYMALDVWFQSORLJ-UHFFFAOYSA-N
XLogP2.19
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 175914375) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c[n+](Cc2ccc(Cl)nc2)c2ccccn12.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is YMALDVWFQSORLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN5O3S/c26-23-10-9-20(16-27-23)17-29-19-21(25(32)31-11-5-4-8-24(29)31)18-28-12-14-30(15-13-28)35(33,34)22-6-2-1-3-7-22/h1-11,16,19H,12-15,17-18H2/q+1.
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 511.03 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 175914375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).