3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one

C22H21ClIN3O3 — CID 137402511

IUPAC3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCOCC3)c(Cl)c2)c(COc2cccc(I)c2)n1
InChIInChI=1S/C22H21ClIN3O3/c1-15-11-22(28)27(21(25-15)14-30-18-4-2-3-16(24)12-18)17-5-6-20(19(23)13-17)26-7-9-29-10-8-26/h2-6,11-13H,7-10,14H2,1H3
InChIKeyDZTHSSLIZODIKE-UHFFFAOYSA-N
MW537.79 g/mol
LogP4.21
Rot. Bonds5

About 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one

3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one (PubChem CID 137402511) has the molecular formula C22H21ClIN3O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
PubChem CID137402511
Molecular FormulaC22H21ClIN3O3
Molecular Weight537.79 g/mol
Exact Mass537.03
IUPAC Name3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCOCC3)c(Cl)c2)c(COc2cccc(I)c2)n1
InChIInChI=1S/C22H21ClIN3O3/c1-15-11-22(28)27(21(25-15)14-30-18-4-2-3-16(24)12-18)17-5-6-20(19(23)13-17)26-7-9-29-10-8-26/h2-6,11-13H,7-10,14H2,1H3
InChIKeyDZTHSSLIZODIKE-UHFFFAOYSA-N
XLogP4.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one (CID 137402511) is 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCOCC3)c(Cl)c2)c(COc2cccc(I)c2)n1.
What is the InChIKey of 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one?
The InChIKey is DZTHSSLIZODIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClIN3O3/c1-15-11-22(28)27(21(25-15)14-30-18-4-2-3-16(24)12-18)17-5-6-20(19(23)13-17)26-7-9-29-10-8-26/h2-6,11-13H,7-10,14H2,1H3.
What are the key properties of 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one?
3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one has a molecular weight of 537.79 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 137402511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).