2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide

C23H19FIN5O5 — CID 71731852

IUPAC2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)[nH]c(=O)n(-c3cccc(OCC(N)=O)c3)c12
InChIInChI=1S/C23H19FIN5O5/c1-11-19-18(20(29(2)22(11)33)27-16-7-6-12(25)8-15(16)24)21(32)28-23(34)30(19)13-4-3-5-14(9-13)35-10-17(26)31/h3-9,27H,10H2,1-2H3,(H2,26,31)(H,28,32,34)
InChIKeyLRBNICQRLLCDOF-UHFFFAOYSA-N
MW591.34 g/mol
LogP2.04
Rot. Bonds6

About 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide

2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide (PubChem CID 71731852) has the molecular formula C23H19FIN5O5 and a molecular weight of 591.34 g/mol. Its IUPAC name is 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide
PubChem CID71731852
Molecular FormulaC23H19FIN5O5
Molecular Weight591.34 g/mol
Exact Mass591.04
IUPAC Name2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)[nH]c(=O)n(-c3cccc(OCC(N)=O)c3)c12
InChIInChI=1S/C23H19FIN5O5/c1-11-19-18(20(29(2)22(11)33)27-16-7-6-12(25)8-15(16)24)21(32)28-23(34)30(19)13-4-3-5-14(9-13)35-10-17(26)31/h3-9,27H,10H2,1-2H3,(H2,26,31)(H,28,32,34)
InChIKeyLRBNICQRLLCDOF-UHFFFAOYSA-N
XLogP2.04
TPSA141.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.34
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide (CID 71731852) is 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)[nH]c(=O)n(-c3cccc(OCC(N)=O)c3)c12.
What is the InChIKey of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide?
The InChIKey is LRBNICQRLLCDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FIN5O5/c1-11-19-18(20(29(2)22(11)33)27-16-7-6-12(25)8-15(16)24)21(32)28-23(34)30(19)13-4-3-5-14(9-13)35-10-17(26)31/h3-9,27H,10H2,1-2H3,(H2,26,31)(H,28,32,34).
What are the key properties of 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide?
2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide has a molecular weight of 591.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenoxy]acetamide is sourced from PubChem (CID 71731852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).