methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate

C14H18N4O3 — CID 175389143

IUPACmethyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate
SMILESCCCCC(N)(C(=O)OC)C(=O)n1ccc2ncncc21
InChIInChI=1S/C14H18N4O3/c1-3-4-6-14(15,13(20)21-2)12(19)18-7-5-10-11(18)8-16-9-17-10/h5,7-9H,3-4,6,15H2,1-2H3
InChIKeyXGPCTQYQLDVEEW-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.13
Rot. Bonds5

About methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate

methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate (PubChem CID 175389143) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate
PubChem CID175389143
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate
SMILESCCCCC(N)(C(=O)OC)C(=O)n1ccc2ncncc21
InChIInChI=1S/C14H18N4O3/c1-3-4-6-14(15,13(20)21-2)12(19)18-7-5-10-11(18)8-16-9-17-10/h5,7-9H,3-4,6,15H2,1-2H3
InChIKeyXGPCTQYQLDVEEW-UHFFFAOYSA-N
XLogP1.13
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate?
The IUPAC name of methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate (CID 175389143) is methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate.
What is the SMILES notation for methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate?
The canonical SMILES for methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate is CCCCC(N)(C(=O)OC)C(=O)n1ccc2ncncc21.
What is the InChIKey of methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate?
The InChIKey is XGPCTQYQLDVEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-4-6-14(15,13(20)21-2)12(19)18-7-5-10-11(18)8-16-9-17-10/h5,7-9H,3-4,6,15H2,1-2H3.
What are the key properties of methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate?
methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate has a molecular weight of 290.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(pyrrolo[3,2-d]pyrimidine-5-carbonyl)hexanoate is sourced from PubChem (CID 175389143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).