N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

C23H17FIN3O3 — CID 59392886

IUPACN-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1
InChIInChI=1S/C23H17FIN3O3/c24-17-8-6-15(7-9-17)12-26-22(29)20-21(31-14-16-4-2-1-3-5-16)23(30)28-13-18(25)10-11-19(28)27-20/h1-11,13H,12,14H2,(H,26,29)
InChIKeyUDTLDGMKIGGPON-UHFFFAOYSA-N
MW529.31 g/mol
LogP3.95
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 59392886) has the molecular formula C23H17FIN3O3 and a molecular weight of 529.31 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID59392886
Molecular FormulaC23H17FIN3O3
Molecular Weight529.31 g/mol
Exact Mass529.03
IUPAC NameN-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1
InChIInChI=1S/C23H17FIN3O3/c24-17-8-6-15(7-9-17)12-26-22(29)20-21(31-14-16-4-2-1-3-5-16)23(30)28-13-18(25)10-11-19(28)27-20/h1-11,13H,12,14H2,(H,26,29)
InChIKeyUDTLDGMKIGGPON-UHFFFAOYSA-N
XLogP3.95
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (CID 59392886) is N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2ccc(I)cn2c(=O)c1OCc1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is UDTLDGMKIGGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FIN3O3/c24-17-8-6-15(7-9-17)12-26-22(29)20-21(31-14-16-4-2-1-3-5-16)23(30)28-13-18(25)10-11-19(28)27-20/h1-11,13H,12,14H2,(H,26,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 529.31 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 59392886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).