2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide

C13H20N6O — CID 118334999

IUPAC2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide
SMILESCCCCNc1nc(N)nc2ccn(CC(=O)NC)c12
InChIInChI=1S/C13H20N6O/c1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyWWAOHORPMRFJDG-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.97
Rot. Bonds6

About 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide

2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide (PubChem CID 118334999) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide
PubChem CID118334999
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide
SMILESCCCCNc1nc(N)nc2ccn(CC(=O)NC)c12
InChIInChI=1S/C13H20N6O/c1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyWWAOHORPMRFJDG-UHFFFAOYSA-N
XLogP0.97
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 5287565
CID 5287565
CID 44578692
CID 44578692
CID 44578693
CID 44578693
CID 65597
CID 65597
CID 577022
CID 577022
CID 9227
CID 9227
CID 12299352
CID 12299352
CID 6539009
CID 6539009
CID 24801863
CID 24801863
CID 76280903
CID 76280903
CID 90178371
CID 90178371
CID 447652
CID 447652

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide (CID 118334999) is 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide is CCCCNc1nc(N)nc2ccn(CC(=O)NC)c12.
What is the InChIKey of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
The InChIKey is WWAOHORPMRFJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18).
What are the key properties of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide has a molecular weight of 276.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 118334999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).