N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide

C10H12N6O2 — CID 135966058

IUPACN-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide
SMILESNc1nc2[nH]cc(CNC(=O)N3CC3)c2c(=O)[nH]1
InChIInChI=1S/C10H12N6O2/c11-9-14-7-6(8(17)15-9)5(3-12-7)4-13-10(18)16-1-2-16/h3H,1-2,4H2,(H,13,18)(H4,11,12,14,15,17)
InChIKeyZBSWKILIGFAUOC-UHFFFAOYSA-N
MW248.25 g/mol
LogP-0.64
Rot. Bonds2

About N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide

N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide (PubChem CID 135966058) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide
PubChem CID135966058
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC NameN-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide
SMILESNc1nc2[nH]cc(CNC(=O)N3CC3)c2c(=O)[nH]1
InChIInChI=1S/C10H12N6O2/c11-9-14-7-6(8(17)15-9)5(3-12-7)4-13-10(18)16-1-2-16/h3H,1-2,4H2,(H,13,18)(H4,11,12,14,15,17)
InChIKeyZBSWKILIGFAUOC-UHFFFAOYSA-N
XLogP-0.64
TPSA119.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide?
The IUPAC name of N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide (CID 135966058) is N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide.
What is the SMILES notation for N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide?
The canonical SMILES for N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide is Nc1nc2[nH]cc(CNC(=O)N3CC3)c2c(=O)[nH]1.
What is the InChIKey of N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide?
The InChIKey is ZBSWKILIGFAUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c11-9-14-7-6(8(17)15-9)5(3-12-7)4-13-10(18)16-1-2-16/h3H,1-2,4H2,(H,13,18)(H4,11,12,14,15,17).
What are the key properties of N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide?
N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide has a molecular weight of 248.25 g/mol, XLogP of -0.64, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]aziridine-1-carboxamide is sourced from PubChem (CID 135966058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).