7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C27H23FIN5O2 — CID 66953406

IUPAC7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)c1cc(I)c2nc(-c3ncc(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C27H23FIN5O2/c1-33(2)21-13-22(29)26-32-23(25-30-14-20(31-25)12-17-8-10-19(28)11-9-17)24(27(35)34(26)15-21)36-16-18-6-4-3-5-7-18/h3-11,13-15H,12,16H2,1-2H3,(H,30,31)
InChIKeyQZGDVIBJBBPZBE-UHFFFAOYSA-N
MW595.42 g/mol
LogP5.06
Rot. Bonds7

About 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 66953406) has the molecular formula C27H23FIN5O2 and a molecular weight of 595.42 g/mol. Its IUPAC name is 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID66953406
Molecular FormulaC27H23FIN5O2
Molecular Weight595.42 g/mol
Exact Mass595.09
IUPAC Name7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)c1cc(I)c2nc(-c3ncc(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C27H23FIN5O2/c1-33(2)21-13-22(29)26-32-23(25-30-14-20(31-25)12-17-8-10-19(28)11-9-17)24(27(35)34(26)15-21)36-16-18-6-4-3-5-7-18/h3-11,13-15H,12,16H2,1-2H3,(H,30,31)
InChIKeyQZGDVIBJBBPZBE-UHFFFAOYSA-N
XLogP5.06
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 66953406) is 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is CN(C)c1cc(I)c2nc(-c3ncc(Cc4ccc(F)cc4)[nH]3)c(OCc3ccccc3)c(=O)n2c1.
What is the InChIKey of 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QZGDVIBJBBPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FIN5O2/c1-33(2)21-13-22(29)26-32-23(25-30-14-20(31-25)12-17-8-10-19(28)11-9-17)24(27(35)34(26)15-21)36-16-18-6-4-3-5-7-18/h3-11,13-15H,12,16H2,1-2H3,(H,30,31).
What are the key properties of 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 595.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-9-iodo-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 66953406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).