3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione

C25H20FIN4O6 — CID 170337239

IUPAC3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(Oc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(I)cc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H20FIN4O6/c1-12-17(31(35)36)5-4-6-19(12)37-21-13(2)23(32)28(3)22-20(21)24(33)29(15-8-9-15)25(34)30(22)18-10-7-14(27)11-16(18)26/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyDXVMOWGJLFXXFE-UHFFFAOYSA-N
MW618.36 g/mol
LogP4.25
Rot. Bonds5

About 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 170337239) has the molecular formula C25H20FIN4O6 and a molecular weight of 618.36 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID170337239
Molecular FormulaC25H20FIN4O6
Molecular Weight618.36 g/mol
Exact Mass618.04
IUPAC Name3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(Oc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(I)cc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H20FIN4O6/c1-12-17(31(35)36)5-4-6-19(12)37-21-13(2)23(32)28(3)22-20(21)24(33)29(15-8-9-15)25(34)30(22)18-10-7-14(27)11-16(18)26/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyDXVMOWGJLFXXFE-UHFFFAOYSA-N
XLogP4.25
TPSA118.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 170337239) is 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione is Cc1c(Oc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(I)cc2F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is DXVMOWGJLFXXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FIN4O6/c1-12-17(31(35)36)5-4-6-19(12)37-21-13(2)23(32)28(3)22-20(21)24(33)29(15-8-9-15)25(34)30(22)18-10-7-14(27)11-16(18)26/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 618.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 170337239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).