7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

C18H22FN5O2 — CID 1107290

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2/c1-11(2)9-20-17-21-15-14(16(25)23(4)18(26)22(15)3)24(17)10-12-5-7-13(19)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNLEPCOFTGCCNTN-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.69
Rot. Bonds5

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (PubChem CID 1107290) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
PubChem CID1107290
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2/c1-11(2)9-20-17-21-15-14(16(25)23(4)18(26)22(15)3)24(17)10-12-5-7-13(19)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNLEPCOFTGCCNTN-UHFFFAOYSA-N
XLogP1.69
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (CID 1107290) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The InChIKey is NLEPCOFTGCCNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-11(2)9-20-17-21-15-14(16(25)23(4)18(26)22(15)3)24(17)10-12-5-7-13(19)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione has a molecular weight of 359.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is sourced from PubChem (CID 1107290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).