7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione

C18H22Cl2N6O2 — CID 3296384

IUPAC7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
SMILESCNCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N6O2/c1-21-7-4-8-22-17-23-15-14(16(27)25(3)18(28)24(15)2)26(17)10-11-5-6-12(19)13(20)9-11/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,22,23)
InChIKeyCWNVYXJWPVTTAZ-UHFFFAOYSA-N
MW425.32 g/mol
LogP1.81
Rot. Bonds7

About 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione (PubChem CID 3296384) has the molecular formula C18H22Cl2N6O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
PubChem CID3296384
Molecular FormulaC18H22Cl2N6O2
Molecular Weight425.32 g/mol
Exact Mass424.12
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
SMILESCNCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N6O2/c1-21-7-4-8-22-17-23-15-14(16(27)25(3)18(28)24(15)2)26(17)10-11-5-6-12(19)13(20)9-11/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,22,23)
InChIKeyCWNVYXJWPVTTAZ-UHFFFAOYSA-N
XLogP1.81
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
1-[(3,4-dichlorophenyl)methyl]-8-(3-hydroxypropylamino)-7-(methoxymethyl)-3-methylpurine-2,6-dione
CID 129249677
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 3660868
7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
CID 4007494
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 663234
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione (CID 3296384) is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione is CNCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione?
The InChIKey is CWNVYXJWPVTTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O2/c1-21-7-4-8-22-17-23-15-14(16(27)25(3)18(28)24(15)2)26(17)10-11-5-6-12(19)13(20)9-11/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,22,23).
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione has a molecular weight of 425.32 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione is sourced from PubChem (CID 3296384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).