[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium

C20H23N6O2+ — CID 123890941

IUPAC[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium
SMILESCC(C)c1ccc([N+](=O)Cc2coc(N3CCc4nc(N)ncc4C3)n2)cc1
InChIInChI=1S/C20H23N6O2/c1-13(2)14-3-5-17(6-4-14)26(27)11-16-12-28-20(23-16)25-8-7-18-15(10-25)9-22-19(21)24-18/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H2,21,22,24)/q+1
InChIKeySPORDCCJHKSLNT-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.34
Rot. Bonds5

About [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium

[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium (PubChem CID 123890941) has the molecular formula C20H23N6O2+ and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium.

Molecular Properties

Compound Name[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium
PubChem CID123890941
Molecular FormulaC20H23N6O2+
Molecular Weight379.44 g/mol
Exact Mass379.19
IUPAC Name[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium
SMILESCC(C)c1ccc([N+](=O)Cc2coc(N3CCc4nc(N)ncc4C3)n2)cc1
InChIInChI=1S/C20H23N6O2/c1-13(2)14-3-5-17(6-4-14)26(27)11-16-12-28-20(23-16)25-8-7-18-15(10-25)9-22-19(21)24-18/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H2,21,22,24)/q+1
InChIKeySPORDCCJHKSLNT-UHFFFAOYSA-N
XLogP3.34
TPSA101.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium?
The IUPAC name of [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium (CID 123890941) is [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium.
What is the SMILES notation for [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium?
The canonical SMILES for [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium is CC(C)c1ccc([N+](=O)Cc2coc(N3CCc4nc(N)ncc4C3)n2)cc1.
What is the InChIKey of [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium?
The InChIKey is SPORDCCJHKSLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N6O2/c1-13(2)14-3-5-17(6-4-14)26(27)11-16-12-28-20(23-16)25-8-7-18-15(10-25)9-22-19(21)24-18/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H2,21,22,24)/q+1.
What are the key properties of [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium?
[2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium has a molecular weight of 379.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1,3-oxazol-4-yl]methyl-oxo-(4-propan-2-ylphenyl)azanium is sourced from PubChem (CID 123890941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).