7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione

C20H26ClN5O3 — CID 3660868

IUPAC7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
SMILESCC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN5O3/c1-13(2)29-10-6-9-22-19-23-17-16(18(27)25(4)20(28)24(17)3)26(19)12-14-7-5-8-15(21)11-14/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,22,23)
InChIKeyJBDPOUOCAYRNNV-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.36
Rot. Bonds8

About 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione

7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione (PubChem CID 3660868) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
PubChem CID3660868
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
SMILESCC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1
InChIInChI=1S/C20H26ClN5O3/c1-13(2)29-10-6-9-22-19-23-17-16(18(27)25(4)20(28)24(17)3)26(19)12-14-7-5-8-15(21)11-14/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,22,23)
InChIKeyJBDPOUOCAYRNNV-UHFFFAOYSA-N
XLogP2.36
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 663234
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 989632
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione (CID 3660868) is 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione is CC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
The InChIKey is JBDPOUOCAYRNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-13(2)29-10-6-9-22-19-23-17-16(18(27)25(4)20(28)24(17)3)26(19)12-14-7-5-8-15(21)11-14/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,22,23).
What are the key properties of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione has a molecular weight of 419.91 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione is sourced from PubChem (CID 3660868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).