5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione

C21H17F2N5O2 — CID 178059134

IUPAC5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(C)c(-n2cc3cc(F)c(F)cc3n2)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C21H17F2N5O2/c1-4-5-26-13(3)19(27-11-14-7-16(22)17(23)8-18(14)25-27)20(29)28(21(26)30)15-6-12(2)9-24-10-15/h4,6-11H,1,5H2,2-3H3
InChIKeyXGMXTAYXKRDECE-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.81
Rot. Bonds4

About 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione

5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 178059134) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID178059134
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(C)c(-n2cc3cc(F)c(F)cc3n2)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C21H17F2N5O2/c1-4-5-26-13(3)19(27-11-14-7-16(22)17(23)8-18(14)25-27)20(29)28(21(26)30)15-6-12(2)9-24-10-15/h4,6-11H,1,5H2,2-3H3
InChIKeyXGMXTAYXKRDECE-UHFFFAOYSA-N
XLogP2.81
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-5-fluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059259
6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059126
2-[5-(6-chloro-5-fluoro-2-pyridinyl)-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058827
6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058902
2-[6-chloro-5-(3-chloro-4-fluorophenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 176510492
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058854
5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059016
5-(N,2-diamino-4,5-difluoroanilino)-6-[(3,3-difluoroazetidin-1-yl)methyl]-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059265
1-[(2R)-but-3-yn-2-yl]-5-indazol-1-yl-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 178059188
5-(N,2-diamino-4,5-difluoroanilino)-1-(1-ethynylcyclobutyl)-6-methyl-3-(5-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 178058775
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
2-[6-(azetidin-1-ylmethyl)-5-(N,2-diamino-4,5-difluoroanilino)-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178059052

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione (CID 178059134) is 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(C)c(-n2cc3cc(F)c(F)cc3n2)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is XGMXTAYXKRDECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-4-5-26-13(3)19(27-11-14-7-16(22)17(23)8-18(14)25-27)20(29)28(21(26)30)15-6-12(2)9-24-10-15/h4,6-11H,1,5H2,2-3H3.
What are the key properties of 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione?
5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 409.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 178059134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).