2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one

C11H7Cl2N5O — CID 135410329

IUPAC2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C11H7Cl2N5O/c12-5-1-6(13)3-7(2-5)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
InChIKeyXABJVTMOEMSJFI-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.70
Rot. Bonds2

About 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one

2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one (PubChem CID 135410329) has the molecular formula C11H7Cl2N5O and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
PubChem CID135410329
Molecular FormulaC11H7Cl2N5O
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C11H7Cl2N5O/c12-5-1-6(13)3-7(2-5)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
InChIKeyXABJVTMOEMSJFI-UHFFFAOYSA-N
XLogP2.70
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(naphthalen-2-ylamino)-1,7-dihydropurin-6-one
CID 135435088
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
2-(quinolin-6-ylamino)-1,7-dihydropurin-6-one
CID 135998458
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(methylamino)-1,7-dihydropurin-6-one;thiophene
CID 174493595
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one
CID 169449405
2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one
CID 137199465
2-methyl-1,7-dihydropurin-6-one
CID 135449674

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one (CID 135410329) is 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one is O=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nc2nc[nH]c12.
What is the InChIKey of 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one?
The InChIKey is XABJVTMOEMSJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N5O/c12-5-1-6(13)3-7(2-5)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19).
What are the key properties of 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one?
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one has a molecular weight of 296.12 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135410329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).