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

C22H24ClN3O4 — CID 46926808

IUPAC4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(NCc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H24ClN3O4/c1-22(2,28)14-30-18-9-8-17(12-19(18)29-3)26-11-10-20(25-21(26)27)24-13-15-4-6-16(23)7-5-15/h4-12,28H,13-14H2,1-3H3,(H,24,25,27)
InChIKeyHNQMMWOKCXTPFA-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.66
Rot. Bonds8

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

4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (PubChem CID 46926808) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
PubChem CID46926808
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(NCc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C22H24ClN3O4/c1-22(2,28)14-30-18-9-8-17(12-19(18)29-3)26-11-10-20(25-21(26)27)24-13-15-4-6-16(23)7-5-15/h4-12,28H,13-14H2,1-3H3,(H,24,25,27)
InChIKeyHNQMMWOKCXTPFA-UHFFFAOYSA-N
XLogP3.66
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (CID 46926808) is 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is COc1cc(-n2ccc(NCc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The InChIKey is HNQMMWOKCXTPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-22(2,28)14-30-18-9-8-17(12-19(18)29-3)26-11-10-20(25-21(26)27)24-13-15-4-6-16(23)7-5-15/h4-12,28H,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one has a molecular weight of 429.90 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is sourced from PubChem (CID 46926808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).