2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H22N4O2 — CID 135862513

IUPAC2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc[n+]([O-])cc1)CC2
InChIInChI=1S/C17H22N4O2/c1-17(2,3)16-18-14-6-7-20(11-13(14)15(22)19-16)10-12-4-8-21(23)9-5-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,19,22)
InChIKeyZKUAFBAQNLVCEJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.26
Rot. Bonds2

About 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862513) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862513
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc[n+]([O-])cc1)CC2
InChIInChI=1S/C17H22N4O2/c1-17(2,3)16-18-14-6-7-20(11-13(14)15(22)19-16)10-12-4-8-21(23)9-5-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,19,22)
InChIKeyZKUAFBAQNLVCEJ-UHFFFAOYSA-N
XLogP1.26
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918606
2-tert-butyl-6-[(3,5-dichloro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945121
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947161
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944381
2-tert-butyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916689

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862513) is 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1cc[n+]([O-])cc1)CC2.
What is the InChIKey of 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZKUAFBAQNLVCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)16-18-14-6-7-20(11-13(14)15(22)19-16)10-12-4-8-21(23)9-5-12/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,19,22).
What are the key properties of 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 314.39 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(1-oxidopyridin-1-ium-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).