N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

C20H18FIN4O4 — CID 54732418

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2c(I)cc(N3CCOCC3)cn2c(=O)c1O
InChIInChI=1S/C20H18FIN4O4/c21-13-3-1-12(2-4-13)10-23-19(28)16-17(27)20(29)26-11-14(9-15(22)18(26)24-16)25-5-7-30-8-6-25/h1-4,9,11,27H,5-8,10H2,(H,23,28)
InChIKeyGRBCIWJISIGQFD-UHFFFAOYSA-N
MW524.29 g/mol
LogP1.91
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54732418) has the molecular formula C20H18FIN4O4 and a molecular weight of 524.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID54732418
Molecular FormulaC20H18FIN4O4
Molecular Weight524.29 g/mol
Exact Mass524.04
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2c(I)cc(N3CCOCC3)cn2c(=O)c1O
InChIInChI=1S/C20H18FIN4O4/c21-13-3-1-12(2-4-13)10-23-19(28)16-17(27)20(29)26-11-14(9-15(22)18(26)24-16)25-5-7-30-8-6-25/h1-4,9,11,27H,5-8,10H2,(H,23,28)
InChIKeyGRBCIWJISIGQFD-UHFFFAOYSA-N
XLogP1.91
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (CID 54732418) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2c(I)cc(N3CCOCC3)cn2c(=O)c1O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is GRBCIWJISIGQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FIN4O4/c21-13-3-1-12(2-4-13)10-23-19(28)16-17(27)20(29)26-11-14(9-15(22)18(26)24-16)25-5-7-30-8-6-25/h1-4,9,11,27H,5-8,10H2,(H,23,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 524.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9-iodo-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54732418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).