9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one

C15H15Cl2N5O — CID 135427739

IUPAC9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2-c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C15H15Cl2N5O/c16-5-7-21(8-6-17)11-1-3-12(4-2-11)22-10-20-13-14(22)18-9-19-15(13)23/h1-4,9-10H,5-8H2,(H,18,19,23)
InChIKeyRUBWGUJHFSKGBM-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.39
Rot. Bonds6

About 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one

9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one (PubChem CID 135427739) has the molecular formula C15H15Cl2N5O and a molecular weight of 352.23 g/mol. Its IUPAC name is 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one
PubChem CID135427739
Molecular FormulaC15H15Cl2N5O
Molecular Weight352.23 g/mol
Exact Mass351.07
IUPAC Name9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2-c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C15H15Cl2N5O/c16-5-7-21(8-6-17)11-1-3-12(4-2-11)22-10-20-13-14(22)18-9-19-15(13)23/h1-4,9-10H,5-8H2,(H,18,19,23)
InChIKeyRUBWGUJHFSKGBM-UHFFFAOYSA-N
XLogP2.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one?
The IUPAC name of 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one (CID 135427739) is 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one.
What is the SMILES notation for 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one?
The canonical SMILES for 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2-c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one?
The InChIKey is RUBWGUJHFSKGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O/c16-5-7-21(8-6-17)11-1-3-12(4-2-11)22-10-20-13-14(22)18-9-19-15(13)23/h1-4,9-10H,5-8H2,(H,18,19,23).
What are the key properties of 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one?
9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one has a molecular weight of 352.23 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[bis(2-chloroethyl)amino]phenyl]-1H-purin-6-one is sourced from PubChem (CID 135427739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).