tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate

C17H23N5O3 — CID 156504967

IUPACtert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1ccc2nc[nH]c(=O)c2n1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)22-8-7-11(9-22)21(4)13-6-5-12-14(20-13)15(23)19-10-18-12/h5-6,10-11H,7-9H2,1-4H3,(H,18,19,23)
InChIKeyTZSIPWQRKCWUAX-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 156504967) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
PubChem CID156504967
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
SMILESCN(c1ccc2nc[nH]c(=O)c2n1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)22-8-7-11(9-22)21(4)13-6-5-12-14(20-13)15(23)19-10-18-12/h5-6,10-11H,7-9H2,1-4H3,(H,18,19,23)
InChIKeyTZSIPWQRKCWUAX-UHFFFAOYSA-N
XLogP1.76
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156504984
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl (3R)-3-[methyl(quinoxalin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71646691
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798
tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
CID 166538422
tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539290
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate (CID 156504967) is tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate is CN(c1ccc2nc[nH]c(=O)c2n1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is TZSIPWQRKCWUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)22-8-7-11(9-22)21(4)13-6-5-12-14(20-13)15(23)19-10-18-12/h5-6,10-11H,7-9H2,1-4H3,(H,18,19,23).
What are the key properties of tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156504967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).