4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

C21H21ClN2O4 — CID 70644767

IUPAC4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(-c3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H21ClN2O4/c1-21(2,26)13-28-18-9-8-16(12-19(18)27-3)24-11-10-17(23-20(24)25)14-4-6-15(22)7-5-14/h4-12,26H,13H2,1-3H3
InChIKeyUXESXKVJMMMHEI-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.71
Rot. Bonds6

About 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (PubChem CID 70644767) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
PubChem CID70644767
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(-c3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H21ClN2O4/c1-21(2,26)13-28-18-9-8-16(12-19(18)27-3)24-11-10-17(23-20(24)25)14-4-6-15(22)7-5-14/h4-12,26H,13H2,1-3H3
InChIKeyUXESXKVJMMMHEI-UHFFFAOYSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (CID 70644767) is 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is COc1cc(-n2ccc(-c3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The InChIKey is UXESXKVJMMMHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-21(2,26)13-28-18-9-8-16(12-19(18)27-3)24-11-10-17(23-20(24)25)14-4-6-15(22)7-5-14/h4-12,26H,13H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one has a molecular weight of 400.86 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is sourced from PubChem (CID 70644767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).