tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide

C17H24IN5O3 — CID 137045865

IUPACtert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide
SMILESC[n+]1cccc2c(=O)[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc21.[I-]
InChIInChI=1S/C17H23N5O3.HI/c1-17(2,3)25-16(24)22-10-8-21(9-11-22)15-18-13-12(14(23)19-15)6-5-7-20(13)4;/h5-7H,8-11H2,1-4H3;1H
InChIKeyUZYRVAFLFULVLU-UHFFFAOYSA-N
MW473.32 g/mol
LogP-2.19
Rot. Bonds1

About tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide

tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide (PubChem CID 137045865) has the molecular formula C17H24IN5O3 and a molecular weight of 473.32 g/mol. Its IUPAC name is tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide.

Molecular Properties

Compound Nametert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide
PubChem CID137045865
Molecular FormulaC17H24IN5O3
Molecular Weight473.32 g/mol
Exact Mass473.09
IUPAC Nametert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide
SMILESC[n+]1cccc2c(=O)[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc21.[I-]
InChIInChI=1S/C17H23N5O3.HI/c1-17(2,3)25-16(24)22-10-8-21(9-11-22)15-18-13-12(14(23)19-15)6-5-7-20(13)4;/h5-7H,8-11H2,1-4H3;1H
InChIKeyUZYRVAFLFULVLU-UHFFFAOYSA-N
XLogP-2.19
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide with MolForge

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Related Compounds

tert-butyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 171795691
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 171778034
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide?
The IUPAC name of tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide (CID 137045865) is tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide.
What is the SMILES notation for tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide?
The canonical SMILES for tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide is C[n+]1cccc2c(=O)[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc21.[I-].
What is the InChIKey of tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide?
The InChIKey is UZYRVAFLFULVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3.HI/c1-17(2,3)25-16(24)22-10-8-21(9-11-22)15-18-13-12(14(23)19-15)6-5-7-20(13)4;/h5-7H,8-11H2,1-4H3;1H.
What are the key properties of tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide?
tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide has a molecular weight of 473.32 g/mol, XLogP of -2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-8-ium-2-yl)piperazine-1-carboxylate iodide is sourced from PubChem (CID 137045865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).