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

C11H12N6O3 — CID 156797269

IUPAC[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate
SMILESO=C(ONc1ncc2nc[nH]c(=O)c2n1)N1CCCC1
InChIInChI=1S/C11H12N6O3/c18-9-8-7(13-6-14-9)5-12-10(15-8)16-20-11(19)17-3-1-2-4-17/h5-6H,1-4H2,(H,12,15,16)(H,13,14,18)
InChIKeyDGGLVQNGNGIGAH-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.27
Rot. Bonds2

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

[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate (PubChem CID 156797269) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate
PubChem CID156797269
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate
SMILESO=C(ONc1ncc2nc[nH]c(=O)c2n1)N1CCCC1
InChIInChI=1S/C11H12N6O3/c18-9-8-7(13-6-14-9)5-12-10(15-8)16-20-11(19)17-3-1-2-4-17/h5-6H,1-4H2,(H,12,15,16)(H,13,14,18)
InChIKeyDGGLVQNGNGIGAH-UHFFFAOYSA-N
XLogP0.27
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(1H-benzimidazol-2-ylamino) piperidine-1-carboxylate
CID 22711771
tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 161233827
tert-butyl 2-[4-methyl-1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 158937901
[(6-bromo-3-pyridinyl)amino] azetidine-1-carboxylate
CID 146627110
ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136973814
tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
CID 156504967
N-(3H-benzimidazol-5-yl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108521097
5-iodo-4-[(2-oxo-2-piperidin-1-ylethyl)amino]-1H-pyrimidin-6-one
CID 136957096
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 (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
CID 166538422

Frequently Asked Questions

What is the IUPAC name of [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate?
The IUPAC name of [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate (CID 156797269) is [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate.
What is the SMILES notation for [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate?
The canonical SMILES for [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate is O=C(ONc1ncc2nc[nH]c(=O)c2n1)N1CCCC1.
What is the InChIKey of [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate?
The InChIKey is DGGLVQNGNGIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c18-9-8-7(13-6-14-9)5-12-10(15-8)16-20-11(19)17-3-1-2-4-17/h5-6H,1-4H2,(H,12,15,16)(H,13,14,18).
What are the key properties of [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate?
[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate has a molecular weight of 276.26 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino] pyrrolidine-1-carboxylate is sourced from PubChem (CID 156797269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).