1-(3-chloropropyl)-3-(7H-purin-6-yl)urea

C9H11ClN6O — CID 71487244

IUPAC1-(3-chloropropyl)-3-(7H-purin-6-yl)urea
SMILESO=C(NCCCCl)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11ClN6O/c10-2-1-3-11-9(17)16-8-6-7(13-4-12-6)14-5-15-8/h4-5H,1-3H2,(H3,11,12,13,14,15,16,17)
InChIKeyYBGRARDCCSMDNO-UHFFFAOYSA-N
MW254.68 g/mol
LogP1.10
Rot. Bonds4

About 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea

1-(3-chloropropyl)-3-(7H-purin-6-yl)urea (PubChem CID 71487244) has the molecular formula C9H11ClN6O and a molecular weight of 254.68 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-(7H-purin-6-yl)urea
PubChem CID71487244
Molecular FormulaC9H11ClN6O
Molecular Weight254.68 g/mol
Exact Mass254.07
IUPAC Name1-(3-chloropropyl)-3-(7H-purin-6-yl)urea
SMILESO=C(NCCCCl)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11ClN6O/c10-2-1-3-11-9(17)16-8-6-7(13-4-12-6)14-5-15-8/h4-5H,1-3H2,(H3,11,12,13,14,15,16,17)
InChIKeyYBGRARDCCSMDNO-UHFFFAOYSA-N
XLogP1.10
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea?
The IUPAC name of 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea (CID 71487244) is 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea?
The canonical SMILES for 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea is O=C(NCCCCl)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea?
The InChIKey is YBGRARDCCSMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O/c10-2-1-3-11-9(17)16-8-6-7(13-4-12-6)14-5-15-8/h4-5H,1-3H2,(H3,11,12,13,14,15,16,17).
What are the key properties of 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea?
1-(3-chloropropyl)-3-(7H-purin-6-yl)urea has a molecular weight of 254.68 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-(7H-purin-6-yl)urea is sourced from PubChem (CID 71487244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).