3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione

C18H22F3N5O3 — CID 145057940

IUPAC3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione
SMILESCCCN1CNc2c1c(=O)n(Cc1ccc(C(C)(O)C(F)(F)F)nc1)c(=O)n2C
InChIInChI=1S/C18H22F3N5O3/c1-4-7-25-10-23-14-13(25)15(27)26(16(28)24(14)3)9-11-5-6-12(22-8-11)17(2,29)18(19,20)21/h5-6,8,23,29H,4,7,9-10H2,1-3H3
InChIKeyXSLRWYCPCHLIOG-UHFFFAOYSA-N
MW413.40 g/mol
LogP1.36
Rot. Bonds5

About 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione

3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione (PubChem CID 145057940) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione
PubChem CID145057940
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione
SMILESCCCN1CNc2c1c(=O)n(Cc1ccc(C(C)(O)C(F)(F)F)nc1)c(=O)n2C
InChIInChI=1S/C18H22F3N5O3/c1-4-7-25-10-23-14-13(25)15(27)26(16(28)24(14)3)9-11-5-6-12(22-8-11)17(2,29)18(19,20)21/h5-6,8,23,29H,4,7,9-10H2,1-3H3
InChIKeyXSLRWYCPCHLIOG-UHFFFAOYSA-N
XLogP1.36
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione (CID 145057940) is 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione is CCCN1CNc2c1c(=O)n(Cc1ccc(C(C)(O)C(F)(F)F)nc1)c(=O)n2C.
What is the InChIKey of 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
The InChIKey is XSLRWYCPCHLIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-4-7-25-10-23-14-13(25)15(27)26(16(28)24(14)3)9-11-5-6-12(22-8-11)17(2,29)18(19,20)21/h5-6,8,23,29H,4,7,9-10H2,1-3H3.
What are the key properties of 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione?
3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione has a molecular weight of 413.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 145057940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).