6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

C15H21FN4O2 — CID 171034313

IUPAC6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(F)c([C@H](C)NC2NC(=O)N(C(C)C)C(=O)N2)c1
InChIInChI=1S/C15H21FN4O2/c1-8(2)20-14(21)18-13(19-15(20)22)17-10(4)11-7-9(3)5-6-12(11)16/h5-8,10,13,17H,1-4H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyDKUZGYOQWMAAFB-JTQLQIEISA-N
MW308.36 g/mol
LogP2.21
Rot. Bonds4

About 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 171034313) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID171034313
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(F)c([C@H](C)NC2NC(=O)N(C(C)C)C(=O)N2)c1
InChIInChI=1S/C15H21FN4O2/c1-8(2)20-14(21)18-13(19-15(20)22)17-10(4)11-7-9(3)5-6-12(11)16/h5-8,10,13,17H,1-4H3,(H,18,21)(H,19,22)/t10-/m0/s1
InChIKeyDKUZGYOQWMAAFB-JTQLQIEISA-N
XLogP2.21
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione with MolForge

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Related Compounds

Vestipitant
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(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
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1-Tert-butyl-3-(alpha-methylbenzyl)urea
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N-(4-acetamido-1,3-dimethyl-2-phenylpiperidin-4-yl)acetamide
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1-Methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 808435
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
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1-Benzyl-3-{3-[4-(4-fluoro-benzyl)-piperidin-1-yl]-propyl}-urea
CID 22393428
(2R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138555
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 171034313) is 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is Cc1ccc(F)c([C@H](C)NC2NC(=O)N(C(C)C)C(=O)N2)c1.
What is the InChIKey of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is DKUZGYOQWMAAFB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-8(2)20-14(21)18-13(19-15(20)22)17-10(4)11-7-9(3)5-6-12(11)16/h5-8,10,13,17H,1-4H3,(H,18,21)(H,19,22)/t10-/m0/s1.
What are the key properties of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 308.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 171034313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).