1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C30H20ClF3N5O2S+ — CID 143845708

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ccc(-c2ccc(-c3cc(-c4c(O)[n+](Cc5cnc(Cl)s5)c5ccccn5c4=O)cc(C(F)(F)F)c3)cn2)cn1
InChIInChI=1S/C30H19ClF3N5O2S/c1-17-5-6-19(14-35-17)24-8-7-18(13-36-24)20-10-21(12-22(11-20)30(32,33)34)26-27(40)38-9-3-2-4-25(38)39(28(26)41)16-23-15-37-29(31)42-23/h2-15H,16H2,1H3/p+1
InChIKeyAOZCETNLZQLFOY-UHFFFAOYSA-O
MW607.04 g/mol
LogP6.57
Rot. Bonds5

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 143845708) has the molecular formula C30H20ClF3N5O2S+ and a molecular weight of 607.04 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID143845708
Molecular FormulaC30H20ClF3N5O2S+
Molecular Weight607.04 g/mol
Exact Mass606.10
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1ccc(-c2ccc(-c3cc(-c4c(O)[n+](Cc5cnc(Cl)s5)c5ccccn5c4=O)cc(C(F)(F)F)c3)cn2)cn1
InChIInChI=1S/C30H19ClF3N5O2S/c1-17-5-6-19(14-35-17)24-8-7-18(13-36-24)20-10-21(12-22(11-20)30(32,33)34)26-27(40)38-9-3-2-4-25(38)39(28(26)41)16-23-15-37-29(31)42-23/h2-15H,16H2,1H3/p+1
InChIKeyAOZCETNLZQLFOY-UHFFFAOYSA-O
XLogP6.57
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.04
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 143845708) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1ccc(-c2ccc(-c3cc(-c4c(O)[n+](Cc5cnc(Cl)s5)c5ccccn5c4=O)cc(C(F)(F)F)c3)cn2)cn1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is AOZCETNLZQLFOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H19ClF3N5O2S/c1-17-5-6-19(14-35-17)24-8-7-18(13-36-24)20-10-21(12-22(11-20)30(32,33)34)26-27(40)38-9-3-2-4-25(38)39(28(26)41)16-23-15-37-29(31)42-23/h2-15H,16H2,1H3/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 607.04 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 143845708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).