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

C15H20N6O3 — CID 156505213

IUPACtert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3nc[nH]c(=O)c3n2)C1
InChIInChI=1S/C15H20N6O3/c1-15(2,3)24-14(23)21-5-4-9(7-21)19-13-16-6-10-11(20-13)12(22)18-8-17-10/h6,8-9H,4-5,7H2,1-3H3,(H,16,19,20)(H,17,18,22)
InChIKeyZEYNRJDRBFTPBD-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.13
Rot. Bonds2

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

tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 156505213) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID156505213
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Nametert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3nc[nH]c(=O)c3n2)C1
InChIInChI=1S/C15H20N6O3/c1-15(2,3)24-14(23)21-5-4-9(7-21)19-13-16-6-10-11(20-13)12(22)18-8-17-10/h6,8-9H,4-5,7H2,1-3H3,(H,16,19,20)(H,17,18,22)
InChIKeyZEYNRJDRBFTPBD-UHFFFAOYSA-N
XLogP1.13
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-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 (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
CID 156504967
tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
CID 174147997
CID 174147997
tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
CID 166538422
[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate
CID 156797269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 156505213) is tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc3nc[nH]c(=O)c3n2)C1.
What is the InChIKey of tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is ZEYNRJDRBFTPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-15(2,3)24-14(23)21-5-4-9(7-21)19-13-16-6-10-11(20-13)12(22)18-8-17-10/h6,8-9H,4-5,7H2,1-3H3,(H,16,19,20)(H,17,18,22).
What are the key properties of tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156505213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).