tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate

C17H23N5O3 — CID 161233827

IUPACtert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(c2ncc3nc[nH]c(=O)c3n2)CC1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-13(23)8-11-4-6-22(7-5-11)16-18-9-12-14(21-16)15(24)20-10-19-12/h9-11H,4-8H2,1-3H3,(H,19,20,24)
InChIKeyUZCKFPQGRJGRSJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.66
Rot. Bonds3

About tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate

tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate (PubChem CID 161233827) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
PubChem CID161233827
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(c2ncc3nc[nH]c(=O)c3n2)CC1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-13(23)8-11-4-6-22(7-5-11)16-18-9-12-14(21-16)15(24)20-10-19-12/h9-11H,4-8H2,1-3H3,(H,19,20,24)
InChIKeyUZCKFPQGRJGRSJ-UHFFFAOYSA-N
XLogP1.66
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 158937901
tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156504984
CID 166471893
CID 166471893
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
CID 158627414
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
CID 159057652
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
CID 155296742
tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
CID 156504967
tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate
CID 143307936
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate (CID 161233827) is tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(c2ncc3nc[nH]c(=O)c3n2)CC1.
What is the InChIKey of tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
The InChIKey is UZCKFPQGRJGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)25-13(23)8-11-4-6-22(7-5-11)16-18-9-12-14(21-16)15(24)20-10-19-12/h9-11H,4-8H2,1-3H3,(H,19,20,24).
What are the key properties of tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate?
tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate has a molecular weight of 345.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate is sourced from PubChem (CID 161233827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).