7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

C18H21ClFN5O2 — CID 3582059

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H21ClFN5O2/c1-10(2)8-21-17-22-15-14(16(26)24(4)18(27)23(15)3)25(17)9-11-12(19)6-5-7-13(11)20/h5-7,10H,8-9H2,1-4H3,(H,21,22)
InChIKeyONTIPKFZJBJJOW-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.34
Rot. Bonds5

About 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (PubChem CID 3582059) has the molecular formula C18H21ClFN5O2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
PubChem CID3582059
Molecular FormulaC18H21ClFN5O2
Molecular Weight393.85 g/mol
Exact Mass393.14
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C18H21ClFN5O2/c1-10(2)8-21-17-22-15-14(16(26)24(4)18(27)23(15)3)25(17)9-11-12(19)6-5-7-13(11)20/h5-7,10H,8-9H2,1-4H3,(H,21,22)
InChIKeyONTIPKFZJBJJOW-UHFFFAOYSA-N
XLogP2.34
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 126476368
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 1107290
7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7008350
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
4-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 2948513
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484879
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 4563313

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (CID 3582059) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The InChIKey is ONTIPKFZJBJJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2/c1-10(2)8-21-17-22-15-14(16(26)24(4)18(27)23(15)3)25(17)9-11-12(19)6-5-7-13(11)20/h5-7,10H,8-9H2,1-4H3,(H,21,22).
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione has a molecular weight of 393.85 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is sourced from PubChem (CID 3582059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).