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

C16H19FN4O3 — CID 163366554

IUPAC6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(N[C@@H](C)c2cc3c(cc2F)CCO3)[nH]c1=O
InChIInChI=1S/C16H19FN4O3/c1-8(2)21-15(22)19-14(20-16(21)23)18-9(3)11-7-13-10(4-5-24-13)6-12(11)17/h6-9H,4-5H2,1-3H3,(H2,18,19,20,22,23)/t9-/m0/s1
InChIKeyYJYJXMKPEYQJOJ-VIFPVBQESA-N
MW334.35 g/mol
LogP1.76
Rot. Bonds4

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

6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione (PubChem CID 163366554) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
PubChem CID163366554
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(N[C@@H](C)c2cc3c(cc2F)CCO3)[nH]c1=O
InChIInChI=1S/C16H19FN4O3/c1-8(2)21-15(22)19-14(20-16(21)23)18-9(3)11-7-13-10(4-5-24-13)6-12(11)17/h6-9H,4-5H2,1-3H3,(H2,18,19,20,22,23)/t9-/m0/s1
InChIKeyYJYJXMKPEYQJOJ-VIFPVBQESA-N
XLogP1.76
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione (CID 163366554) is 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(N[C@@H](C)c2cc3c(cc2F)CCO3)[nH]c1=O.
What is the InChIKey of 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
The InChIKey is YJYJXMKPEYQJOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-8(2)21-15(22)19-14(20-16(21)23)18-9(3)11-7-13-10(4-5-24-13)6-12(11)17/h6-9H,4-5H2,1-3H3,(H2,18,19,20,22,23)/t9-/m0/s1.
What are the key properties of 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione?
6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione has a molecular weight of 334.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 163366554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).