7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C17H11Cl2F4N3O3 — CID 2100785

IUPAC7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cc(F)c(Cl)cc3Cl)nc21
InChIInChI=1S/C17H11Cl2F4N3O3/c1-29-3-2-26-14-13(15(27)25-16(26)28)8(17(21,22)23)5-12(24-14)7-4-11(20)10(19)6-9(7)18/h4-6H,2-3H2,1H3,(H,25,27,28)
InChIKeyDGSXCKVEMYOLIP-UHFFFAOYSA-N
MW452.19 g/mol
LogP3.86
Rot. Bonds4

About 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 2100785) has the molecular formula C17H11Cl2F4N3O3 and a molecular weight of 452.19 g/mol. Its IUPAC name is 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID2100785
Molecular FormulaC17H11Cl2F4N3O3
Molecular Weight452.19 g/mol
Exact Mass451.01
IUPAC Name7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cc(F)c(Cl)cc3Cl)nc21
InChIInChI=1S/C17H11Cl2F4N3O3/c1-29-3-2-26-14-13(15(27)25-16(26)28)8(17(21,22)23)5-12(24-14)7-4-11(20)10(19)6-9(7)18/h4-6H,2-3H2,1H3,(H,25,27,28)
InChIKeyDGSXCKVEMYOLIP-UHFFFAOYSA-N
XLogP3.86
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.19
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 2100785) is 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cc(F)c(Cl)cc3Cl)nc21.
What is the InChIKey of 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is DGSXCKVEMYOLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F4N3O3/c1-29-3-2-26-14-13(15(27)25-16(26)28)8(17(21,22)23)5-12(24-14)7-4-11(20)10(19)6-9(7)18/h4-6H,2-3H2,1H3,(H,25,27,28).
What are the key properties of 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 452.19 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichloro-5-fluorophenyl)-1-(2-methoxyethyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2100785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).