1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea

C13H21N7O — CID 54260719

IUPAC1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea
SMILESCc1nc(N(CCCCCCN)C(N)=O)c2[nH]cnc2n1
InChIInChI=1S/C13H21N7O/c1-9-18-11-10(16-8-17-11)12(19-9)20(13(15)21)7-5-3-2-4-6-14/h8H,2-7,14H2,1H3,(H2,15,21)(H,16,17,18,19)
InChIKeyRDHPRGUPMROWCS-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.07
Rot. Bonds7

About 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea

1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea (PubChem CID 54260719) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea.

Molecular Properties

Compound Name1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea
PubChem CID54260719
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea
SMILESCc1nc(N(CCCCCCN)C(N)=O)c2[nH]cnc2n1
InChIInChI=1S/C13H21N7O/c1-9-18-11-10(16-8-17-11)12(19-9)20(13(15)21)7-5-3-2-4-6-14/h8H,2-7,14H2,1H3,(H2,15,21)(H,16,17,18,19)
InChIKeyRDHPRGUPMROWCS-UHFFFAOYSA-N
XLogP1.07
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea?
The IUPAC name of 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea (CID 54260719) is 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea.
What is the SMILES notation for 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea?
The canonical SMILES for 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea is Cc1nc(N(CCCCCCN)C(N)=O)c2[nH]cnc2n1.
What is the InChIKey of 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea?
The InChIKey is RDHPRGUPMROWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O/c1-9-18-11-10(16-8-17-11)12(19-9)20(13(15)21)7-5-3-2-4-6-14/h8H,2-7,14H2,1H3,(H2,15,21)(H,16,17,18,19).
What are the key properties of 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea?
1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea has a molecular weight of 291.36 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea is sourced from PubChem (CID 54260719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).