1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione

C17H19Cl2N5O3 — CID 3424042

IUPAC1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione
SMILESCC(CO)Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)n1C
InChIInChI=1S/C17H19Cl2N5O3/c1-9(8-25)20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)7-10-4-5-11(18)6-12(10)19/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)
InChIKeyVCBVXNSKPMNRJF-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.58
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione

1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione (PubChem CID 3424042) has the molecular formula C17H19Cl2N5O3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione
PubChem CID3424042
Molecular FormulaC17H19Cl2N5O3
Molecular Weight412.28 g/mol
Exact Mass411.09
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione
SMILESCC(CO)Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)n1C
InChIInChI=1S/C17H19Cl2N5O3/c1-9(8-25)20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)7-10-4-5-11(18)6-12(10)19/h4-6,9,25H,7-8H2,1-3H3,(H,20,21)
InChIKeyVCBVXNSKPMNRJF-UHFFFAOYSA-N
XLogP1.58
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[(2-chlorophenyl)methyl]-8-[[(2R)-1-hydroxypropan-2-yl]amino]-3,7-dimethylpurine-2,6-dione
CID 7007672
8-(4-chlorophenyl)sulfanyl-1-[(2,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3926441
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
7-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18269560
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
6-[(2,4-dichlorophenyl)methyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 6484988
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
3-[(2,4-dichlorophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5150474
1-[(3,4-dichlorophenyl)methyl]-8-[[3-(1-hydroxyethyl)cyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129249844
1-[(3,4-difluorophenyl)methyl]-8-[[(2S)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129250003

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione (CID 3424042) is 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione is CC(CO)Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)n1C.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
The InChIKey is VCBVXNSKPMNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O3/c1-9(8-25)20-16-21-14-13(22(16)2)15(26)24(17(27)23(14)3)7-10-4-5-11(18)6-12(10)19/h4-6,9,25H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione?
1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione has a molecular weight of 412.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-8-(1-hydroxypropan-2-ylamino)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3424042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).