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

C21H15ClFN5O2 — CID 178058920

IUPAC5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2ncc3c(Cl)c(F)ccc32)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C21H15ClFN5O2/c1-4-7-26-13(3)19(28-17-6-5-16(23)18(22)15(17)11-25-28)20(29)27(21(26)30)14-8-12(2)9-24-10-14/h1,5-6,8-11H,7H2,2-3H3
InChIKeyVXXLIKYGTTWKQB-UHFFFAOYSA-N
MW423.84 g/mol
LogP2.78
Rot. Bonds3

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

5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058920) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058920
Molecular FormulaC21H15ClFN5O2
Molecular Weight423.84 g/mol
Exact Mass423.09
IUPAC Name5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2ncc3c(Cl)c(F)ccc32)c(=O)n(-c2cncc(C)c2)c1=O
InChIInChI=1S/C21H15ClFN5O2/c1-4-7-26-13(3)19(28-17-6-5-16(23)18(22)15(17)11-25-28)20(29)27(21(26)30)14-8-12(2)9-24-10-14/h1,5-6,8-11H,7H2,2-3H3
InChIKeyVXXLIKYGTTWKQB-UHFFFAOYSA-N
XLogP2.78
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058920) is 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(-n2ncc3c(Cl)c(F)ccc32)c(=O)n(-c2cncc(C)c2)c1=O.
What is the InChIKey of 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is VXXLIKYGTTWKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c1-4-7-26-13(3)19(28-17-6-5-16(23)18(22)15(17)11-25-28)20(29)27(21(26)30)14-8-12(2)9-24-10-14/h1,5-6,8-11H,7H2,2-3H3.
What are the key properties of 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 423.84 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-5-fluoroindazol-1-yl)-6-methyl-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).