tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C16H22N6O3 — CID 156504984

IUPACtert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1ncc2nc[nH]c(=O)c2n1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)22-6-5-10(8-22)21(4)14-17-7-11-12(20-14)13(23)19-9-18-11/h7,9-10H,5-6,8H2,1-4H3,(H,18,19,23)/t10-/m0/s1
InChIKeyWUKPPVFKWUKXFD-JTQLQIEISA-N
MW346.39 g/mol
LogP1.16
Rot. Bonds2

About tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 156504984) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID156504984
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Nametert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1ncc2nc[nH]c(=O)c2n1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)22-6-5-10(8-22)21(4)14-17-7-11-12(20-14)13(23)19-9-18-11/h7,9-10H,5-6,8H2,1-4H3,(H,18,19,23)/t10-/m0/s1
InChIKeyWUKPPVFKWUKXFD-JTQLQIEISA-N
XLogP1.16
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
CID 156504967
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
CID 166538422
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 161233827
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 156504984) is tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is CN(c1ncc2nc[nH]c(=O)c2n1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WUKPPVFKWUKXFD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N6O3/c1-16(2,3)25-15(24)22-6-5-10(8-22)21(4)14-17-7-11-12(20-14)13(23)19-9-18-11/h7,9-10H,5-6,8H2,1-4H3,(H,18,19,23)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156504984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).