5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

C17H16ClFN4O3 — CID 163362281

IUPAC5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCCn1c(=O)n(C)c(=O)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)n(C)c21
InChIInChI=1S/C17H16ClFN4O3/c1-4-23-15-14(16(25)22(3)17(23)26)12(8-13(24)21(15)2)20-9-5-6-11(19)10(18)7-9/h5-8,20H,4H2,1-3H3
InChIKeyBXKDQDNQERDSMU-UHFFFAOYSA-N
MW378.79 g/mol
LogP1.95
Rot. Bonds3

About 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione

5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 163362281) has the molecular formula C17H16ClFN4O3 and a molecular weight of 378.79 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID163362281
Molecular FormulaC17H16ClFN4O3
Molecular Weight378.79 g/mol
Exact Mass378.09
IUPAC Name5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCCn1c(=O)n(C)c(=O)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)n(C)c21
InChIInChI=1S/C17H16ClFN4O3/c1-4-23-15-14(16(25)22(3)17(23)26)12(8-13(24)21(15)2)20-9-5-6-11(19)10(18)7-9/h5-8,20H,4H2,1-3H3
InChIKeyBXKDQDNQERDSMU-UHFFFAOYSA-N
XLogP1.95
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 163362281) is 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is CCn1c(=O)n(C)c(=O)c2c(Nc3ccc(F)c(Cl)c3)cc(=O)n(C)c21.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is BXKDQDNQERDSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O3/c1-4-23-15-14(16(25)22(3)17(23)26)12(8-13(24)21(15)2)20-9-5-6-11(19)10(18)7-9/h5-8,20H,4H2,1-3H3.
What are the key properties of 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione?
5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 378.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoroanilino)-1-ethyl-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 163362281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).