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

C18H21Cl2N5O3 — CID 3544740

IUPAC7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
SMILESCCC(CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H21Cl2N5O3/c1-4-10(9-26)21-17-22-15-14(16(27)24(3)18(28)23(15)2)25(17)8-11-12(19)6-5-7-13(11)20/h5-7,10,26H,4,8-9H2,1-3H3,(H,21,22)
InChIKeyADKZLPSUQMFQGQ-UHFFFAOYSA-N
MW426.30 g/mol
LogP1.97
Rot. Bonds6

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

7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 3544740) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID3544740
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Name7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
SMILESCCC(CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H21Cl2N5O3/c1-4-10(9-26)21-17-22-15-14(16(27)24(3)18(28)23(15)2)25(17)8-11-12(19)6-5-7-13(11)20/h5-7,10,26H,4,8-9H2,1-3H3,(H,21,22)
InChIKeyADKZLPSUQMFQGQ-UHFFFAOYSA-N
XLogP1.97
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7008350
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404
1-[(2-chlorophenyl)methyl]-8-[[(2R)-1-hydroxypropan-2-yl]amino]-3,7-dimethylpurine-2,6-dione
CID 7007672
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-benzyl-2-[[(2S)-1-hydroxybutan-2-yl]amino]-1,8-dimethylpurin-6-one
CID 70094912

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione (CID 3544740) is 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione is CCC(CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is ADKZLPSUQMFQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-4-10(9-26)21-17-22-15-14(16(27)24(3)18(28)23(15)2)25(17)8-11-12(19)6-5-7-13(11)20/h5-7,10,26H,4,8-9H2,1-3H3,(H,21,22).
What are the key properties of 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 426.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3544740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).