tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

C12H17N5O3 — CID 135566413

IUPACtert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
InChIKeyRXVQMCMIOHBKNE-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.86
Rot. Bonds2

About tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate (PubChem CID 135566413) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
PubChem CID135566413
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Nametert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c[nH]c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
InChIKeyRXVQMCMIOHBKNE-UHFFFAOYSA-N
XLogP0.86
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate with MolForge

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Related Compounds

7-Aminomethyl-7-carbaguanine
CID 135398563
7-Cyano-7-deazaguanine
CID 135446206
2-Amino-5-methyl-3H-pyrrolo[2,3-D]pyrimidin-4(7H)-one
CID 135520243
Echiguanine A
CID 135492350
Echiguanine B
CID 135512730
2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136230137
5-((Dimethylamino)methyl)-7H-pyrrolo(2,3-d)pyrimidin-4-ol
CID 135403632
2-Amino-5,7-dimethyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135433729
2-Amino-5-(propylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136094211
2-Amino-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136094219
preQ1 Dihydrochloride
CID 136229764
5-(Piperidin-1-ylmethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135403635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate (CID 135566413) is tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1c[nH]c2nc(N)[nH]c(=O)c12.
What is the InChIKey of tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate?
The InChIKey is RXVQMCMIOHBKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18).
What are the key properties of tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate?
tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate has a molecular weight of 279.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate is sourced from PubChem (CID 135566413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).