5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione

C17H12F2N6O2 — CID 178058801

IUPAC5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)[nH]c(C)c(-n3nnc4cc(F)c(F)cc43)c2=O)cn1
InChIInChI=1S/C17H12F2N6O2/c1-8-3-4-10(7-20-8)24-16(26)15(9(2)21-17(24)27)25-14-6-12(19)11(18)5-13(14)22-23-25/h3-7H,1-2H3,(H,21,27)
InChIKeyOIKHTODGQZJHAD-UHFFFAOYSA-N
MW370.32 g/mol
LogP1.55
Rot. Bonds2

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

5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione (PubChem CID 178058801) has the molecular formula C17H12F2N6O2 and a molecular weight of 370.32 g/mol. Its IUPAC name is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
PubChem CID178058801
Molecular FormulaC17H12F2N6O2
Molecular Weight370.32 g/mol
Exact Mass370.10
IUPAC Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)[nH]c(C)c(-n3nnc4cc(F)c(F)cc43)c2=O)cn1
InChIInChI=1S/C17H12F2N6O2/c1-8-3-4-10(7-20-8)24-16(26)15(9(2)21-17(24)27)25-14-6-12(19)11(18)5-13(14)22-23-25/h3-7H,1-2H3,(H,21,27)
InChIKeyOIKHTODGQZJHAD-UHFFFAOYSA-N
XLogP1.55
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione (CID 178058801) is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione is Cc1ccc(-n2c(=O)[nH]c(C)c(-n3nnc4cc(F)c(F)cc43)c2=O)cn1.
What is the InChIKey of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
The InChIKey is OIKHTODGQZJHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N6O2/c1-8-3-4-10(7-20-8)24-16(26)15(9(2)21-17(24)27)25-14-6-12(19)11(18)5-13(14)22-23-25/h3-7H,1-2H3,(H,21,27).
What are the key properties of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione?
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione has a molecular weight of 370.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).