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

C23H21N7O2 — CID 156863916

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(C)n1
InChIInChI=1S/C23H21N7O2/c1-13-9-17(10-14(2)26-13)19-20(16-7-5-4-6-8-16)27-22(24)30-21(19)28-29(23(30)31)11-18-15(3)32-12-25-18/h4-10,12H,11H2,1-3H3,(H2,24,27)
InChIKeyDCRQOMNFHCQNIL-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.16
Rot. Bonds4

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863916) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863916
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(C)n1
InChIInChI=1S/C23H21N7O2/c1-13-9-17(10-14(2)26-13)19-20(16-7-5-4-6-8-16)27-22(24)30-21(19)28-29(23(30)31)11-18-15(3)32-12-25-18/h4-10,12H,11H2,1-3H3,(H2,24,27)
InChIKeyDCRQOMNFHCQNIL-UHFFFAOYSA-N
XLogP3.16
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863916) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ncoc4C)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is DCRQOMNFHCQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-13-9-17(10-14(2)26-13)19-20(16-7-5-4-6-8-16)27-22(24)30-21(19)28-29(23(30)31)11-18-15(3)32-12-25-18/h4-10,12H,11H2,1-3H3,(H2,24,27).
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 427.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).