ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate

C20H17FIN3O5 — CID 58101034

IUPACethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate
SMILESCCOC(=O)Nc1cc(I)cn2c(=O)c(O)c(C(=O)CCc3ccc(F)cc3)nc12
InChIInChI=1S/C20H17FIN3O5/c1-2-30-20(29)23-14-9-13(22)10-25-18(14)24-16(17(27)19(25)28)15(26)8-5-11-3-6-12(21)7-4-11/h3-4,6-7,9-10,27H,2,5,8H2,1H3,(H,23,29)
InChIKeySGILYJNJUGLUOG-UHFFFAOYSA-N
MW525.27 g/mol
LogP3.53
Rot. Bonds6

About ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate

ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate (PubChem CID 58101034) has the molecular formula C20H17FIN3O5 and a molecular weight of 525.27 g/mol. Its IUPAC name is ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate
PubChem CID58101034
Molecular FormulaC20H17FIN3O5
Molecular Weight525.27 g/mol
Exact Mass525.02
IUPAC Nameethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate
SMILESCCOC(=O)Nc1cc(I)cn2c(=O)c(O)c(C(=O)CCc3ccc(F)cc3)nc12
InChIInChI=1S/C20H17FIN3O5/c1-2-30-20(29)23-14-9-13(22)10-25-18(14)24-16(17(27)19(25)28)15(26)8-5-11-3-6-12(21)7-4-11/h3-4,6-7,9-10,27H,2,5,8H2,1H3,(H,23,29)
InChIKeySGILYJNJUGLUOG-UHFFFAOYSA-N
XLogP3.53
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-(ethoxycarbonylamino)-3-hydroxy-7-methyl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
CID 143705017
7-(dimethylamino)-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(3-methyl-2-oxoimidazolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 147940651
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 158964968
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 158459916
2-(2-aminopropan-2-yl)-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one;N-[2-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]acetamide
CID 158295423
ethyl N-[2-amino-6-[(4-fluorophenyl)methyl]-3-pyridinyl]carbamate
CID 141275396
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
ethyl 2-[5-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 10433248
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-[(4-methyl-1,3-oxazol-2-yl)methyl]-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476870
8-benzyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
CID 58476803
ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate?
The IUPAC name of ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate (CID 58101034) is ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate is CCOC(=O)Nc1cc(I)cn2c(=O)c(O)c(C(=O)CCc3ccc(F)cc3)nc12.
What is the InChIKey of ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate?
The InChIKey is SGILYJNJUGLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FIN3O5/c1-2-30-20(29)23-14-9-13(22)10-25-18(14)24-16(17(27)19(25)28)15(26)8-5-11-3-6-12(21)7-4-11/h3-4,6-7,9-10,27H,2,5,8H2,1H3,(H,23,29).
What are the key properties of ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate?
ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate has a molecular weight of 525.27 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-7-iodo-4-oxopyrido[1,2-a]pyrimidin-9-yl]carbamate is sourced from PubChem (CID 58101034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).