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

C15H17F2N3O3 — CID 46244969

IUPAC7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
SMILESC=CCn1c(=O)[nH]c2c(c(=O)cc(CCCC)n2C(F)F)c1=O
InChIInChI=1S/C15H17F2N3O3/c1-3-5-6-9-8-10(21)11-12(20(9)14(16)17)18-15(23)19(7-4-2)13(11)22/h4,8,14H,2-3,5-7H2,1H3,(H,18,23)
InChIKeyOEMJKVRVAGLQHB-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.78
Rot. Bonds6

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

7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione (PubChem CID 46244969) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.32 g/mol. Its IUPAC name is 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione.

Molecular Properties

Compound Name7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
PubChem CID46244969
Molecular FormulaC15H17F2N3O3
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione
SMILESC=CCn1c(=O)[nH]c2c(c(=O)cc(CCCC)n2C(F)F)c1=O
InChIInChI=1S/C15H17F2N3O3/c1-3-5-6-9-8-10(21)11-12(20(9)14(16)17)18-15(23)19(7-4-2)13(11)22/h4,8,14H,2-3,5-7H2,1H3,(H,18,23)
InChIKeyOEMJKVRVAGLQHB-UHFFFAOYSA-N
XLogP1.78
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.78
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-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
The IUPAC name of 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione (CID 46244969) is 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione.
What is the SMILES notation for 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
The canonical SMILES for 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione is C=CCn1c(=O)[nH]c2c(c(=O)cc(CCCC)n2C(F)F)c1=O.
What is the InChIKey of 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
The InChIKey is OEMJKVRVAGLQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c1-3-5-6-9-8-10(21)11-12(20(9)14(16)17)18-15(23)19(7-4-2)13(11)22/h4,8,14H,2-3,5-7H2,1H3,(H,18,23).
What are the key properties of 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione?
7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione has a molecular weight of 325.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-(difluoromethyl)-3-prop-2-enyl-1H-pyrido[2,3-d]pyrimidine-2,4,5-trione is sourced from PubChem (CID 46244969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).