N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide

C23H18FN5O5 — CID 132916856

IUPACN-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide
SMILESCc1c(=O)n(C)c(Nc2ccccc2F)c2c(=O)[nH]c(=O)n(-c3cccc(NC(=O)C=O)c3)c12
InChIInChI=1S/C23H18FN5O5/c1-12-19-18(20(28(2)22(12)33)26-16-9-4-3-8-15(16)24)21(32)27-23(34)29(19)14-7-5-6-13(10-14)25-17(31)11-30/h3-11,26H,1-2H3,(H,25,31)(H,27,32,34)
InChIKeyMUPLGFGKNPRFSB-UHFFFAOYSA-N
MW463.43 g/mol
LogP1.71
Rot. Bonds5

About N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide

N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide (PubChem CID 132916856) has the molecular formula C23H18FN5O5 and a molecular weight of 463.43 g/mol. Its IUPAC name is N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide
PubChem CID132916856
Molecular FormulaC23H18FN5O5
Molecular Weight463.43 g/mol
Exact Mass463.13
IUPAC NameN-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide
SMILESCc1c(=O)n(C)c(Nc2ccccc2F)c2c(=O)[nH]c(=O)n(-c3cccc(NC(=O)C=O)c3)c12
InChIInChI=1S/C23H18FN5O5/c1-12-19-18(20(28(2)22(12)33)26-16-9-4-3-8-15(16)24)21(32)27-23(34)29(19)14-7-5-6-13(10-14)25-17(31)11-30/h3-11,26H,1-2H3,(H,25,31)(H,27,32,34)
InChIKeyMUPLGFGKNPRFSB-UHFFFAOYSA-N
XLogP1.71
TPSA135.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide?
The IUPAC name of N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide (CID 132916856) is N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide.
What is the SMILES notation for N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide?
The canonical SMILES for N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide is Cc1c(=O)n(C)c(Nc2ccccc2F)c2c(=O)[nH]c(=O)n(-c3cccc(NC(=O)C=O)c3)c12.
What is the InChIKey of N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide?
The InChIKey is MUPLGFGKNPRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O5/c1-12-19-18(20(28(2)22(12)33)26-16-9-4-3-8-15(16)24)21(32)27-23(34)29(19)14-7-5-6-13(10-14)25-17(31)11-30/h3-11,26H,1-2H3,(H,25,31)(H,27,32,34).
What are the key properties of N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide?
N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide has a molecular weight of 463.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 132916856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).