6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride

C22H23Cl2N3O4 — CID 159821308

IUPAC6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride
SMILESO=c1nc(-c2ccc(O)c(OCC[NH+]3CCOCC3)c2)cc(-c2ccc(Cl)cc2)[nH]1.[Cl-]
InChIInChI=1S/C22H22ClN3O4.ClH/c23-17-4-1-15(2-5-17)18-14-19(25-22(28)24-18)16-3-6-20(27)21(13-16)30-12-9-26-7-10-29-11-8-26;/h1-6,13-14,27H,7-12H2,(H,24,25,28);1H
InChIKeyJLCZUWAZTVUVLW-UHFFFAOYSA-N
MW464.35 g/mol
LogP-1.24
Rot. Bonds6

About 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride

6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride (PubChem CID 159821308) has the molecular formula C22H23Cl2N3O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride
PubChem CID159821308
Molecular FormulaC22H23Cl2N3O4
Molecular Weight464.35 g/mol
Exact Mass463.11
IUPAC Name6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride
SMILESO=c1nc(-c2ccc(O)c(OCC[NH+]3CCOCC3)c2)cc(-c2ccc(Cl)cc2)[nH]1.[Cl-]
InChIInChI=1S/C22H22ClN3O4.ClH/c23-17-4-1-15(2-5-17)18-14-19(25-22(28)24-18)16-3-6-20(27)21(13-16)30-12-9-26-7-10-29-11-8-26;/h1-6,13-14,27H,7-12H2,(H,24,25,28);1H
InChIKeyJLCZUWAZTVUVLW-UHFFFAOYSA-N
XLogP-1.24
TPSA88.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride?
The IUPAC name of 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride (CID 159821308) is 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride.
What is the SMILES notation for 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride?
The canonical SMILES for 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride is O=c1nc(-c2ccc(O)c(OCC[NH+]3CCOCC3)c2)cc(-c2ccc(Cl)cc2)[nH]1.[Cl-].
What is the InChIKey of 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride?
The InChIKey is JLCZUWAZTVUVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4.ClH/c23-17-4-1-15(2-5-17)18-14-19(25-22(28)24-18)16-3-6-20(27)21(13-16)30-12-9-26-7-10-29-11-8-26;/h1-6,13-14,27H,7-12H2,(H,24,25,28);1H.
What are the key properties of 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride?
6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride has a molecular weight of 464.35 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride is sourced from PubChem (CID 159821308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).