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

C19H11ClF2N6O2 — CID 178058766

IUPAC3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C19H11ClF2N6O2/c1-3-4-26-10(2)17(28-16-7-14(22)13(21)6-15(16)24-25-28)18(29)27(19(26)30)12-5-11(20)8-23-9-12/h1,5-9H,4H2,2H3
InChIKeyWWIXJWTZSULPNG-UHFFFAOYSA-N
MW428.79 g/mol
LogP2.00
Rot. Bonds3

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

3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058766) has the molecular formula C19H11ClF2N6O2 and a molecular weight of 428.79 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058766
Molecular FormulaC19H11ClF2N6O2
Molecular Weight428.79 g/mol
Exact Mass428.06
IUPAC Name3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(Cl)c2)c1=O
InChIInChI=1S/C19H11ClF2N6O2/c1-3-4-26-10(2)17(28-16-7-14(22)13(21)6-15(16)24-25-28)18(29)27(19(26)30)12-5-11(20)8-23-9-12/h1,5-9H,4H2,2H3
InChIKeyWWIXJWTZSULPNG-UHFFFAOYSA-N
XLogP2.00
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058766) is 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(Cl)c2)c1=O.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is WWIXJWTZSULPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF2N6O2/c1-3-4-26-10(2)17(28-16-7-14(22)13(21)6-15(16)24-25-28)18(29)27(19(26)30)12-5-11(20)8-23-9-12/h1,5-9H,4H2,2H3.
What are the key properties of 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 428.79 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).