1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea

C12H8Cl2N6O — CID 11034643

IUPAC1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H8Cl2N6O/c13-7-2-1-6(3-8(7)14)19-12(21)20-11-9-10(16-4-15-9)17-5-18-11/h1-5H,(H3,15,16,17,18,19,20,21)
InChIKeyICOKDBQZUXPLMP-UHFFFAOYSA-N
MW323.14 g/mol
LogP3.30
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea

1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea (PubChem CID 11034643) has the molecular formula C12H8Cl2N6O and a molecular weight of 323.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
PubChem CID11034643
Molecular FormulaC12H8Cl2N6O
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Name1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H8Cl2N6O/c13-7-2-1-6(3-8(7)14)19-12(21)20-11-9-10(16-4-15-9)17-5-18-11/h1-5H,(H3,15,16,17,18,19,20,21)
InChIKeyICOKDBQZUXPLMP-UHFFFAOYSA-N
XLogP3.30
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]urea
CID 118720154
2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
CID 67971581
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine
CID 69241710
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-(3,4-dichlorophenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 110863998
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
1-(3,4-dichlorophenyl)-3-(1H-indazol-5-yl)urea
CID 4607305

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea (CID 11034643) is 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea?
The InChIKey is ICOKDBQZUXPLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N6O/c13-7-2-1-6(3-8(7)14)19-12(21)20-11-9-10(16-4-15-9)17-5-18-11/h1-5H,(H3,15,16,17,18,19,20,21).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea?
1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea has a molecular weight of 323.14 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea is sourced from PubChem (CID 11034643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).