(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C23H22IN3O2 — CID 51389146

IUPAC(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H22IN3O2/c1-26(2)17-7-4-15(5-8-17)22-25-21-13-6-16(24)14-20(21)23(28)27(22)18-9-11-19(29-3)12-10-18/h4-14,22,25H,1-3H3/t22-/m0/s1
InChIKeyJYOYNTVJVLPGSZ-QFIPXVFZSA-N
MW499.35 g/mol
LogP5.14
Rot. Bonds4

About (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 51389146) has the molecular formula C23H22IN3O2 and a molecular weight of 499.35 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID51389146
Molecular FormulaC23H22IN3O2
Molecular Weight499.35 g/mol
Exact Mass499.08
IUPAC Name(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H22IN3O2/c1-26(2)17-7-4-15(5-8-17)22-25-21-13-6-16(24)14-20(21)23(28)27(22)18-9-11-19(29-3)12-10-18/h4-14,22,25H,1-3H3/t22-/m0/s1
InChIKeyJYOYNTVJVLPGSZ-QFIPXVFZSA-N
XLogP5.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 51389146) is (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is JYOYNTVJVLPGSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22IN3O2/c1-26(2)17-7-4-15(5-8-17)22-25-21-13-6-16(24)14-20(21)23(28)27(22)18-9-11-19(29-3)12-10-18/h4-14,22,25H,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 499.35 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)phenyl]-6-iodo-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 51389146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).