N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine

C18H25FN4O2 — CID 172558266

IUPACN-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine
SMILESCC(C)N1C=N/C(=N/[C@@H](C)c2cc(O[C@H]3CCOC3)ccc2F)NC1
InChIInChI=1S/C18H25FN4O2/c1-12(2)23-10-20-18(21-11-23)22-13(3)16-8-14(4-5-17(16)19)25-15-6-7-24-9-15/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,21,22)/t13-,15-/m0/s1
InChIKeyMOUJCDSRGOHJGE-ZFWWWQNUSA-N
MW348.42 g/mol
LogP2.71
Rot. Bonds5

About N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine

N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine (PubChem CID 172558266) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine.

Molecular Properties

Compound NameN-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine
PubChem CID172558266
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC NameN-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine
SMILESCC(C)N1C=N/C(=N/[C@@H](C)c2cc(O[C@H]3CCOC3)ccc2F)NC1
InChIInChI=1S/C18H25FN4O2/c1-12(2)23-10-20-18(21-11-23)22-13(3)16-8-14(4-5-17(16)19)25-15-6-7-24-9-15/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,21,22)/t13-,15-/m0/s1
InChIKeyMOUJCDSRGOHJGE-ZFWWWQNUSA-N
XLogP2.71
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

US20240010639, Example 1
CID 163366563
US20240010639, Example 2
CID 171034302
US20240010639, Example 3
CID 171034303
1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione
CID 134558998
N-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N'-(methylamino)-N-propan-2-ylmethanimidamide
CID 155065028
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
6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
CID 163366555
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
(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethanamine
CID 169220677
(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethanamine
CID 169220678
6-[[2-fluoro-5-(oxolan-3-yloxy)phenyl]methylamino]-3-propan-2-yl-1H-1,3,5-triazine-2,4-dione
CID 170235808
(1S)-1-[2-fluoro-5-[(3R)-5-methyloxolan-3-yl]oxyphenyl]ethanamine
CID 170236415

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine?
The IUPAC name of N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine (CID 172558266) is N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine.
What is the SMILES notation for N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine?
The canonical SMILES for N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine is CC(C)N1C=N/C(=N/[C@@H](C)c2cc(O[C@H]3CCOC3)ccc2F)NC1.
What is the InChIKey of N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine?
The InChIKey is MOUJCDSRGOHJGE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-12(2)23-10-20-18(21-11-23)22-13(3)16-8-14(4-5-17(16)19)25-15-6-7-24-9-15/h4-5,8,10,12-13,15H,6-7,9,11H2,1-3H3,(H,21,22)/t13-,15-/m0/s1.
What are the key properties of N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine?
N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine has a molecular weight of 348.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]ethyl]-3-propan-2-yl-1,2-dihydro-1,3,5-triazin-6-imine is sourced from PubChem (CID 172558266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).