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

C24H14ClF2N7O2 — CID 178058975

IUPAC6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2cncc(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C24H14ClF2N7O2/c1-3-4-32-21(14-6-15(25)11-29-10-14)22(34-20-8-18(27)17(26)7-19(20)30-31-34)23(35)33(24(32)36)16-5-13(2)9-28-12-16/h1,5-12H,4H2,2H3
InChIKeyXEZIPOABLKNMDI-UHFFFAOYSA-N
MW505.87 g/mol
LogP3.06
Rot. Bonds4

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

6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058975) has the molecular formula C24H14ClF2N7O2 and a molecular weight of 505.87 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058975
Molecular FormulaC24H14ClF2N7O2
Molecular Weight505.87 g/mol
Exact Mass505.09
IUPAC Name6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(-c2cncc(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C24H14ClF2N7O2/c1-3-4-32-21(14-6-15(25)11-29-10-14)22(34-20-8-18(27)17(26)7-19(20)30-31-34)23(35)33(24(32)36)16-5-13(2)9-28-12-16/h1,5-12H,4H2,2H3
InChIKeyXEZIPOABLKNMDI-UHFFFAOYSA-N
XLogP3.06
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.87
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058975) is 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(-c2cncc(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is XEZIPOABLKNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF2N7O2/c1-3-4-32-21(14-6-15(25)11-29-10-14)22(34-20-8-18(27)17(26)7-19(20)30-31-34)23(35)33(24(32)36)16-5-13(2)9-28-12-16/h1,5-12H,4H2,2H3.
What are the key properties of 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 505.87 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).