2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one

C12H10ClN5O — CID 135435091

IUPAC2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2cccc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O/c13-8-3-1-2-7(4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)
InChIKeyUSSCTAIMYJJKTN-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.91
Rot. Bonds3

About 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one

2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one (PubChem CID 135435091) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one
PubChem CID135435091
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2cccc(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O/c13-8-3-1-2-7(4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)
InChIKeyUSSCTAIMYJJKTN-UHFFFAOYSA-N
XLogP1.91
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ibezapolstat
CID 136022209
8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 323305
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 6448755
3-(4-Fluorobenzyl)-2-Thioxo-1,2,3,7-Tetrahydro-6h-Purin-6-One
CID 10378726
3-Methyl-1-phenethyl-3,7-dihydro-purine-2,6-dione
CID 10869347
1-Phenethyl-3,7-dihydro-purine-2,6-dione
CID 14969717
8-Amino-9-benzylguanine
CID 135408972
N(2)-(3-trifluoromethylphenyl)guanine
CID 135435057
3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione
CID 100382
Fenprinast
CID 53669
1,3-Dibenzyl-3,7-dihydro-purine-2,6-dione
CID 250782
1-Benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 11821203

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one (CID 135435091) is 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one is O=c1[nH]c(NCc2cccc(Cl)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The InChIKey is USSCTAIMYJJKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c13-8-3-1-2-7(4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19).
What are the key properties of 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one has a molecular weight of 275.70 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).