6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione

C18H23FN4O4 — CID 169081103

IUPAC6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(N[C@@H](C)c2cc(OC3CCOC3)ccc2F)[nH]c1=O
InChIInChI=1S/C18H23FN4O4/c1-10(2)23-17(24)21-16(22-18(23)25)20-11(3)14-8-12(4-5-15(14)19)27-13-6-7-26-9-13/h4-5,8,10-11,13H,6-7,9H2,1-3H3,(H2,20,21,22,24,25)/t11-,13?/m0/s1
InChIKeyHJMWKNOSBNQACH-AMGKYWFPSA-N
MW378.40 g/mol
LogP1.99
Rot. Bonds6

About 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione

6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione (PubChem CID 169081103) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
PubChem CID169081103
Molecular FormulaC18H23FN4O4
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(N[C@@H](C)c2cc(OC3CCOC3)ccc2F)[nH]c1=O
InChIInChI=1S/C18H23FN4O4/c1-10(2)23-17(24)21-16(22-18(23)25)20-11(3)14-8-12(4-5-15(14)19)27-13-6-7-26-9-13/h4-5,8,10-11,13H,6-7,9H2,1-3H3,(H2,20,21,22,24,25)/t11-,13?/m0/s1
InChIKeyHJMWKNOSBNQACH-AMGKYWFPSA-N
XLogP1.99
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione (CID 169081103) is 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(N[C@@H](C)c2cc(OC3CCOC3)ccc2F)[nH]c1=O.
What is the InChIKey of 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
The InChIKey is HJMWKNOSBNQACH-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H23FN4O4/c1-10(2)23-17(24)21-16(22-18(23)25)20-11(3)14-8-12(4-5-15(14)19)27-13-6-7-26-9-13/h4-5,8,10-11,13H,6-7,9H2,1-3H3,(H2,20,21,22,24,25)/t11-,13?/m0/s1.
What are the key properties of 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione has a molecular weight of 378.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-[2-fluoro-5-(oxolan-3-yloxy)phenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 169081103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).