N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide

C20H22FN5O5 — CID 54709858

IUPACN'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C20H22FN5O5/c1-24(2)19(30)20(31)25(3)13-8-9-26-16(13)23-14(15(27)18(26)29)17(28)22-10-11-4-6-12(21)7-5-11/h4-7,13,27H,8-10H2,1-3H3,(H,22,28)
InChIKeyWVQZEQOPVIDPCV-UHFFFAOYSA-N
MW431.42 g/mol
LogP0.01
Rot. Bonds4

About N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide

N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide (PubChem CID 54709858) has the molecular formula C20H22FN5O5 and a molecular weight of 431.42 g/mol. Its IUPAC name is N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide
PubChem CID54709858
Molecular FormulaC20H22FN5O5
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide
SMILESCN(C)C(=O)C(=O)N(C)C1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C20H22FN5O5/c1-24(2)19(30)20(31)25(3)13-8-9-26-16(13)23-14(15(27)18(26)29)17(28)22-10-11-4-6-12(21)7-5-11/h4-7,13,27H,8-10H2,1-3H3,(H,22,28)
InChIKeyWVQZEQOPVIDPCV-UHFFFAOYSA-N
XLogP0.01
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide (CID 54709858) is N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide is CN(C)C(=O)C(=O)N(C)C1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.
What is the InChIKey of N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide?
The InChIKey is WVQZEQOPVIDPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O5/c1-24(2)19(30)20(31)25(3)13-8-9-26-16(13)23-14(15(27)18(26)29)17(28)22-10-11-4-6-12(21)7-5-11/h4-7,13,27H,8-10H2,1-3H3,(H,22,28).
What are the key properties of N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide?
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide has a molecular weight of 431.42 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-8-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 54709858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).