1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione

C18H21Cl2N5O4 — CID 129249677

IUPAC1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione
SMILESCOCn1c(NCCCO)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C18H21Cl2N5O4/c1-23-15-14(25(10-29-2)17(22-15)21-6-3-7-26)16(27)24(18(23)28)9-11-4-5-12(19)13(20)8-11/h4-5,8,26H,3,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyGJBJZRXHABAVOZ-UHFFFAOYSA-N
MW442.30 g/mol
LogP1.65
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione (PubChem CID 129249677) has the molecular formula C18H21Cl2N5O4 and a molecular weight of 442.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione
PubChem CID129249677
Molecular FormulaC18H21Cl2N5O4
Molecular Weight442.30 g/mol
Exact Mass441.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione
SMILESCOCn1c(NCCCO)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C18H21Cl2N5O4/c1-23-15-14(25(10-29-2)17(22-15)21-6-3-7-26)16(27)24(18(23)28)9-11-4-5-12(19)13(20)8-11/h4-5,8,26H,3,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyGJBJZRXHABAVOZ-UHFFFAOYSA-N
XLogP1.65
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 166527754
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
3-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]propanenitrile
CID 129249568
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
CID 129269242
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-3-methyl-1-prop-2-ynylpurine-2,6-dione
CID 166527742

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione (CID 129249677) is 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione is COCn1c(NCCCO)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione?
The InChIKey is GJBJZRXHABAVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O4/c1-23-15-14(25(10-29-2)17(22-15)21-6-3-7-26)16(27)24(18(23)28)9-11-4-5-12(19)13(20)8-11/h4-5,8,26H,3,6-7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione has a molecular weight of 442.30 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 129249677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).