7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

C16H18FN5O3 — CID 2729861

IUPAC7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C16H18FN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)7-18-11-5-3-10(17)4-6-11/h3-6,9,12,18,23H,7-8H2,1-2H3
InChIKeyMATOMSXCBJSTMS-UHFFFAOYSA-N
MW347.35 g/mol
LogP0.05
Rot. Bonds5

About 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione

7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 2729861) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
PubChem CID2729861
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C16H18FN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)7-18-11-5-3-10(17)4-6-11/h3-6,9,12,18,23H,7-8H2,1-2H3
InChIKeyMATOMSXCBJSTMS-UHFFFAOYSA-N
XLogP0.05
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione (CID 2729861) is 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MATOMSXCBJSTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)7-18-11-5-3-10(17)4-6-11/h3-6,9,12,18,23H,7-8H2,1-2H3.
What are the key properties of 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione?
7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 347.35 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluoroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2729861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).