tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate

C13H14ClN3O4 — CID 86641480

IUPACtert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c2ccnc(Cl)c2c1=O
InChIInChI=1S/C13H14ClN3O4/c1-13(2,3)21-8(18)6-17-11(19)9-7(16-12(17)20)4-5-15-10(9)14/h4-5H,6H2,1-3H3,(H,16,20)
InChIKeyIGLPHZCYGQYGIQ-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.08
Rot. Bonds2

About tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate

tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate (PubChem CID 86641480) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
PubChem CID86641480
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Nametert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c2ccnc(Cl)c2c1=O
InChIInChI=1S/C13H14ClN3O4/c1-13(2,3)21-8(18)6-17-11(19)9-7(16-12(17)20)4-5-15-10(9)14/h4-5H,6H2,1-3H3,(H,16,20)
InChIKeyIGLPHZCYGQYGIQ-UHFFFAOYSA-N
XLogP1.08
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3,4-dichloro-6-oxopyridazin-1-yl)acetate
CID 164914330
tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
CID 118998095
ethyl 2-(2,4-dioxo-1H-pyrido[3,2-d]pyrimidin-3-yl)acetate
CID 139690765
methyl 2-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
CID 176610283
tert-butyl 2-(7-bromo-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl)acetate
CID 164901865
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
tert-butyl 2-(3-chloropyrazin-2-yl)oxyacetate
CID 172559901
tert-butyl 2-(3-amino-2-oxo-6-propan-2-yl-1-pyridinyl)acetate
CID 22178631
3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 158875764
5-methoxy-3-(2-oxopropyl)-1H-quinazoline-2,4-dione
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tert-butyl 2-(2-bromoimidazol-1-yl)acetate
CID 155977843
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylate
CID 22943468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate (CID 86641480) is tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate is CC(C)(C)OC(=O)Cn1c(=O)[nH]c2ccnc(Cl)c2c1=O.
What is the InChIKey of tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate?
The InChIKey is IGLPHZCYGQYGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-13(2,3)21-8(18)6-17-11(19)9-7(16-12(17)20)4-5-15-10(9)14/h4-5H,6H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate?
tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate has a molecular weight of 311.73 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-chloro-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 86641480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).