5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione

C20H14F2N6O2 — CID 178058854

IUPAC5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2ccc(C)nc2)c1=O
InChIInChI=1S/C20H14F2N6O2/c1-4-7-26-12(3)18(28-17-9-15(22)14(21)8-16(17)24-25-28)19(29)27(20(26)30)13-6-5-11(2)23-10-13/h1,5-6,8-10H,7H2,2-3H3
InChIKeyLXTMBUAXRDPADD-UHFFFAOYSA-N
MW408.37 g/mol
LogP1.66
Rot. Bonds3

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

5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058854) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058854
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2ccc(C)nc2)c1=O
InChIInChI=1S/C20H14F2N6O2/c1-4-7-26-12(3)18(28-17-9-15(22)14(21)8-16(17)24-25-28)19(29)27(20(26)30)13-6-5-11(2)23-10-13/h1,5-6,8-10H,7H2,2-3H3
InChIKeyLXTMBUAXRDPADD-UHFFFAOYSA-N
XLogP1.66
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059126
6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058902
5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059016
5-(4-chloro-5-fluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059259
2-[4-methyl-1-(5-methyl-3-pyridinyl)-2,6-dioxo-3-prop-2-ynylpyrimidin-5-yl]isoindole-1,3-dione
CID 178058957
1-[3-[4-[4-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-2,6-dioxo-3-prop-2-ynylpyrimidin-1-yl]isoquinolin-7-yl]prop-2-ynyl]-5-(5,6-difluorobenzotriazol-1-yl)-6-ethyl-3-isoquinolin-4-ylpyrimidine-2,4-dione
CID 178059127
3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione
CID 178058884
3-(6-chloropyrazin-2-yl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione
CID 178058770
5-(benzotriazol-1-yl)-6-(3,4-dichlorophenyl)-3-isoquinolin-4-yl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178059054
5-(5,6-difluoroindazol-2-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-enylpyrimidine-2,4-dione
CID 178059134
2-[5-indazol-2-yl-6-methyl-3-(5-methyl-3-pyridinyl)-2,4-dioxopyrimidin-1-yl]acetonitrile
CID 178058982
5-methoxy-1-methyl-3-(6-methyl-3-pyridinyl)pyrimidine-2,4-dione
CID 177336311

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058854) is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2ccc(C)nc2)c1=O.
What is the InChIKey of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is LXTMBUAXRDPADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c1-4-7-26-12(3)18(28-17-9-15(22)14(21)8-16(17)24-25-28)19(29)27(20(26)30)13-6-5-11(2)23-10-13/h1,5-6,8-10H,7H2,2-3H3.
What are the key properties of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 408.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).