N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide

C22H28FN5O5 — CID 57393328

IUPACN',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide
SMILESCCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C22H28FN5O5/c1-6-28(7-2)20(33)18(31)26-22(3,4)21-25-15(16(29)19(32)27(21)5)17(30)24-12-13-8-10-14(23)11-9-13/h8-11,29H,6-7,12H2,1-5H3,(H,24,30)(H,26,31)
InChIKeyVQGVRFBANBWPCN-UHFFFAOYSA-N
MW461.49 g/mol
LogP0.77
Rot. Bonds7

About N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide

N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide (PubChem CID 57393328) has the molecular formula C22H28FN5O5 and a molecular weight of 461.49 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide
PubChem CID57393328
Molecular FormulaC22H28FN5O5
Molecular Weight461.49 g/mol
Exact Mass461.21
IUPAC NameN',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide
SMILESCCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C22H28FN5O5/c1-6-28(7-2)20(33)18(31)26-22(3,4)21-25-15(16(29)19(32)27(21)5)17(30)24-12-13-8-10-14(23)11-9-13/h8-11,29H,6-7,12H2,1-5H3,(H,24,30)(H,26,31)
InChIKeyVQGVRFBANBWPCN-UHFFFAOYSA-N
XLogP0.77
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 50.77
H-Bond Donors ≤ 53
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',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide?
The IUPAC name of N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide (CID 57393328) is N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide.
What is the SMILES notation for N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide?
The canonical SMILES for N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide is CCN(CC)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide?
The InChIKey is VQGVRFBANBWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O5/c1-6-28(7-2)20(33)18(31)26-22(3,4)21-25-15(16(29)19(32)27(21)5)17(30)24-12-13-8-10-14(23)11-9-13/h8-11,29H,6-7,12H2,1-5H3,(H,24,30)(H,26,31).
What are the key properties of N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide?
N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide has a molecular weight of 461.49 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]oxamide is sourced from PubChem (CID 57393328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).