8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol

C20H27Cl2N5O3 — CID 145335806

IUPAC8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(N)N2C.OCC1CCCC1
InChIInChI=1S/C14H15Cl2N5O2.C6H12O/c1-19-10-11(18-13(19)17)20(2)14(23)21(12(10)22)6-7-3-4-8(15)9(16)5-7;7-5-6-3-1-2-4-6/h3-5,10-11H,6H2,1-2H3,(H2,17,18);6-7H,1-5H2
InChIKeyVQUVIVDBMGHQQY-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.51
Rot. Bonds3

About 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol

8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol (PubChem CID 145335806) has the molecular formula C20H27Cl2N5O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol.

Molecular Properties

Compound Name8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol
PubChem CID145335806
Molecular FormulaC20H27Cl2N5O3
Molecular Weight456.37 g/mol
Exact Mass455.15
IUPAC Name8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(N)N2C.OCC1CCCC1
InChIInChI=1S/C14H15Cl2N5O2.C6H12O/c1-19-10-11(18-13(19)17)20(2)14(23)21(12(10)22)6-7-3-4-8(15)9(16)5-7;7-5-6-3-1-2-4-6/h3-5,10-11H,6H2,1-2H3,(H2,17,18);6-7H,1-5H2
InChIKeyVQUVIVDBMGHQQY-UHFFFAOYSA-N
XLogP2.51
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol?
The IUPAC name of 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol (CID 145335806) is 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol.
What is the SMILES notation for 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol?
The canonical SMILES for 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1N=C(N)N2C.OCC1CCCC1.
What is the InChIKey of 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol?
The InChIKey is VQUVIVDBMGHQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O2.C6H12O/c1-19-10-11(18-13(19)17)20(2)14(23)21(12(10)22)6-7-3-4-8(15)9(16)5-7;7-5-6-3-1-2-4-6/h3-5,10-11H,6H2,1-2H3,(H2,17,18);6-7H,1-5H2.
What are the key properties of 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol?
8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol has a molecular weight of 456.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione;cyclopentylmethanol is sourced from PubChem (CID 145335806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).