1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one

C22H18ClN2O3+ — CID 175184523

IUPAC1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
SMILESCc1c(-c2ccc(O)cc2)[n+]2ccccc2n(Cc2ccc(O)c(Cl)c2)c1=O
InChIInChI=1S/C22H17ClN2O3/c1-14-21(16-6-8-17(26)9-7-16)24-11-3-2-4-20(24)25(22(14)28)13-15-5-10-19(27)18(23)12-15/h2-12H,13H2,1H3,(H-,26,27,28)/p+1
InChIKeyHRLWTTBSMZVTNN-UHFFFAOYSA-O
MW393.85 g/mol
LogP3.68
Rot. Bonds3

About 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one

1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (PubChem CID 175184523) has the molecular formula C22H18ClN2O3+ and a molecular weight of 393.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.

Molecular Properties

Compound Name1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
PubChem CID175184523
Molecular FormulaC22H18ClN2O3+
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC Name1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one
SMILESCc1c(-c2ccc(O)cc2)[n+]2ccccc2n(Cc2ccc(O)c(Cl)c2)c1=O
InChIInChI=1S/C22H17ClN2O3/c1-14-21(16-6-8-17(26)9-7-16)24-11-3-2-4-20(24)25(22(14)28)13-15-5-10-19(27)18(23)12-15/h2-12H,13H2,1H3,(H-,26,27,28)/p+1
InChIKeyHRLWTTBSMZVTNN-UHFFFAOYSA-O
XLogP3.68
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
The IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one (CID 175184523) is 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one.
What is the SMILES notation for 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
The canonical SMILES for 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is Cc1c(-c2ccc(O)cc2)[n+]2ccccc2n(Cc2ccc(O)c(Cl)c2)c1=O.
What is the InChIKey of 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
The InChIKey is HRLWTTBSMZVTNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17ClN2O3/c1-14-21(16-6-8-17(26)9-7-16)24-11-3-2-4-20(24)25(22(14)28)13-15-5-10-19(27)18(23)12-15/h2-12H,13H2,1H3,(H-,26,27,28)/p+1.
What are the key properties of 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one?
1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one has a molecular weight of 393.85 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-3-methylpyrido[1,2-a]pyrimidin-5-ium-2-one is sourced from PubChem (CID 175184523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).