4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine

C24H24FN6O5S- — CID 137092081

IUPAC4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine
SMILESCCN(c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)[nH]3)nc12)S(=O)[O-]
InChIInChI=1S/C24H25FN6O5S/c1-2-31(37(34)35)19-12-18(29-7-9-36-10-8-29)14-30-23(19)28-20(21(32)24(30)33)22-26-13-17(27-22)11-15-3-5-16(25)6-4-15/h3-6,12-14,32H,2,7-11H2,1H3,(H,26,27)(H,34,35)/p-1
InChIKeyVGEXKLCVQJVBRV-UHFFFAOYSA-M
MW527.56 g/mol
LogP1.98
Rot. Bonds7

About 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine

4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine (PubChem CID 137092081) has the molecular formula C24H24FN6O5S- and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine
PubChem CID137092081
Molecular FormulaC24H24FN6O5S-
Molecular Weight527.56 g/mol
Exact Mass527.15
IUPAC Name4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine
SMILESCCN(c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)[nH]3)nc12)S(=O)[O-]
InChIInChI=1S/C24H25FN6O5S/c1-2-31(37(34)35)19-12-18(29-7-9-36-10-8-29)14-30-23(19)28-20(21(32)24(30)33)22-26-13-17(27-22)11-15-3-5-16(25)6-4-15/h3-6,12-14,32H,2,7-11H2,1H3,(H,26,27)(H,34,35)/p-1
InChIKeyVGEXKLCVQJVBRV-UHFFFAOYSA-M
XLogP1.98
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine (CID 137092081) is 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine is CCN(c1cc(N2CCOCC2)cn2c(=O)c(O)c(-c3ncc(Cc4ccc(F)cc4)[nH]3)nc12)S(=O)[O-].
What is the InChIKey of 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine?
The InChIKey is VGEXKLCVQJVBRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25FN6O5S/c1-2-31(37(34)35)19-12-18(29-7-9-36-10-8-29)14-30-23(19)28-20(21(32)24(30)33)22-26-13-17(27-22)11-15-3-5-16(25)6-4-15/h3-6,12-14,32H,2,7-11H2,1H3,(H,26,27)(H,34,35)/p-1.
What are the key properties of 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine?
4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine has a molecular weight of 527.56 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 137092081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).