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

C23H23N7O3 — CID 156863675

IUPAC5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=C/C=C(\C=C)c1nc(N)n2c(=O)n(Cc3ncoc3C)nc2c1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C23H23N7O3/c1-6-8-15(7-2)19-18(16-9-13(3)21(31)28(5)10-16)20-27-29(11-17-14(4)33-12-25-17)23(32)30(20)22(24)26-19/h6-10,12H,1-2,11H2,3-5H3,(H2,24,26)/b15-8+
InChIKeyJPUAHPZBSVWBAB-OVCLIPMQSA-N
MW445.48 g/mol
LogP2.25
Rot. Bonds6

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

5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863675) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863675
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=C/C=C(\C=C)c1nc(N)n2c(=O)n(Cc3ncoc3C)nc2c1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C23H23N7O3/c1-6-8-15(7-2)19-18(16-9-13(3)21(31)28(5)10-16)20-27-29(11-17-14(4)33-12-25-17)23(32)30(20)22(24)26-19/h6-10,12H,1-2,11H2,3-5H3,(H2,24,26)/b15-8+
InChIKeyJPUAHPZBSVWBAB-OVCLIPMQSA-N
XLogP2.25
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863675) is 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C=C/C=C(\C=C)c1nc(N)n2c(=O)n(Cc3ncoc3C)nc2c1-c1cc(C)c(=O)n(C)c1.
What is the InChIKey of 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JPUAHPZBSVWBAB-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-6-8-15(7-2)19-18(16-9-13(3)21(31)28(5)10-16)20-27-29(11-17-14(4)33-12-25-17)23(32)30(20)22(24)26-19/h6-10,12H,1-2,11H2,3-5H3,(H2,24,26)/b15-8+.
What are the key properties of 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 445.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).