5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C22H19FN7O3+ — CID 166760256

IUPAC5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1ocnc1Cn1nc2c(-c3ccc(=O)n(C)c3)c(-c3ccc(F)cc3)[nH+]c(N)n2c1=O
InChIInChI=1S/C22H18FN7O3/c1-12-16(25-11-33-12)10-29-22(32)30-20(27-29)18(14-5-8-17(31)28(2)9-14)19(26-21(30)24)13-3-6-15(23)7-4-13/h3-9,11H,10H2,1-2H3,(H2,24,26)/p+1
InChIKeyLAXADZWGSUQPTL-UHFFFAOYSA-O
MW448.44 g/mol
LogP1.41
Rot. Bonds4

About 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760256) has the molecular formula C22H19FN7O3+ and a molecular weight of 448.44 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760256
Molecular FormulaC22H19FN7O3+
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1ocnc1Cn1nc2c(-c3ccc(=O)n(C)c3)c(-c3ccc(F)cc3)[nH+]c(N)n2c1=O
InChIInChI=1S/C22H18FN7O3/c1-12-16(25-11-33-12)10-29-22(32)30-20(27-29)18(14-5-8-17(31)28(2)9-14)19(26-21(30)24)13-3-6-15(23)7-4-13/h3-9,11H,10H2,1-2H3,(H2,24,26)/p+1
InChIKeyLAXADZWGSUQPTL-UHFFFAOYSA-O
XLogP1.41
TPSA127.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760256) is 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1ocnc1Cn1nc2c(-c3ccc(=O)n(C)c3)c(-c3ccc(F)cc3)[nH+]c(N)n2c1=O.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is LAXADZWGSUQPTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18FN7O3/c1-12-16(25-11-33-12)10-29-22(32)30-20(27-29)18(14-5-8-17(31)28(2)9-14)19(26-21(30)24)13-3-6-15(23)7-4-13/h3-9,11H,10H2,1-2H3,(H2,24,26)/p+1.
What are the key properties of 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 448.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).