7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione

C16H19F2N3O3 — CID 46245054

IUPAC7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
SMILESC=CCn1c(=O)[nH]c2c(c(=O)cc(CCCC)n2CC(F)F)c1=O
InChIInChI=1S/C16H19F2N3O3/c1-3-5-6-10-8-11(22)13-14(21(10)9-12(17)18)19-16(24)20(7-4-2)15(13)23/h4,8,12H,2-3,5-7,9H2,1H3,(H,19,24)
InChIKeyPRYWGLSJKWQAJL-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.65
Rot. Bonds7

About 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione

7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione (PubChem CID 46245054) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione.

Molecular Properties

Compound Name7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
PubChem CID46245054
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
SMILESC=CCn1c(=O)[nH]c2c(c(=O)cc(CCCC)n2CC(F)F)c1=O
InChIInChI=1S/C16H19F2N3O3/c1-3-5-6-10-8-11(22)13-14(21(10)9-12(17)18)19-16(24)20(7-4-2)15(13)23/h4,8,12H,2-3,5-7,9H2,1H3,(H,19,24)
InChIKeyPRYWGLSJKWQAJL-UHFFFAOYSA-N
XLogP1.65
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
The IUPAC name of 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione (CID 46245054) is 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione.
What is the SMILES notation for 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
The canonical SMILES for 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione is C=CCn1c(=O)[nH]c2c(c(=O)cc(CCCC)n2CC(F)F)c1=O.
What is the InChIKey of 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
The InChIKey is PRYWGLSJKWQAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-3-5-6-10-8-11(22)13-14(21(10)9-12(17)18)19-16(24)20(7-4-2)15(13)23/h4,8,12H,2-3,5-7,9H2,1H3,(H,19,24).
What are the key properties of 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione has a molecular weight of 339.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-(2,2-difluoroethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione is sourced from PubChem (CID 46245054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).