1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea

C13H10Cl2N6O — CID 67383980

IUPAC1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ncnc2nc(-c3c(Cl)cccc3Cl)[nH]c12
InChIInChI=1S/C13H10Cl2N6O/c1-16-13(22)21-12-9-11(17-5-18-12)20-10(19-9)8-6(14)3-2-4-7(8)15/h2-5H,1H3,(H3,16,17,18,19,20,21,22)
InChIKeyXRZGJMWGRVDZNG-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.08
Rot. Bonds2

About 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea

1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea (PubChem CID 67383980) has the molecular formula C13H10Cl2N6O and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea
PubChem CID67383980
Molecular FormulaC13H10Cl2N6O
Molecular Weight337.17 g/mol
Exact Mass336.03
IUPAC Name1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1ncnc2nc(-c3c(Cl)cccc3Cl)[nH]c12
InChIInChI=1S/C13H10Cl2N6O/c1-16-13(22)21-12-9-11(17-5-18-12)20-10(19-9)8-6(14)3-2-4-7(8)15/h2-5H,1H3,(H3,16,17,18,19,20,21,22)
InChIKeyXRZGJMWGRVDZNG-UHFFFAOYSA-N
XLogP3.08
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[8-(2-chloro-6-fluorophenyl)-7H-purin-6-yl]cyclopropanecarboxamide
CID 67383579
5-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]pyrazine-2-carbonitrile
CID 67383519
[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
CID 67383525
8-(2-chloro-6-fluorophenyl)-N-pyridazin-3-yl-7H-purin-6-amine
CID 67382661
1-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-3-methylurea
CID 12904737
N-[7-bromo-2-(2,6-dichlorophenyl)-3H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
CID 67387539
1-(2,6-dichlorophenyl)-3-methylurea
CID 3018146
6-[[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]-N-methylpyrimidine-4-carboxamide
CID 67383833
1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
CID 11034643
N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 68960389
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
1-[3-[6-(propylamino)-7H-purin-8-yl]phenyl]ethanone
CID 117092303

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea?
The IUPAC name of 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea (CID 67383980) is 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea?
The canonical SMILES for 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea is CNC(=O)Nc1ncnc2nc(-c3c(Cl)cccc3Cl)[nH]c12.
What is the InChIKey of 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea?
The InChIKey is XRZGJMWGRVDZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N6O/c1-16-13(22)21-12-9-11(17-5-18-12)20-10(19-9)8-6(14)3-2-4-7(8)15/h2-5H,1H3,(H3,16,17,18,19,20,21,22).
What are the key properties of 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea?
1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea has a molecular weight of 337.17 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,6-dichlorophenyl)-7H-purin-6-yl]-3-methylurea is sourced from PubChem (CID 67383980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).