5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one

C19H26FN3O5 — CID 25227347

IUPAC5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one
SMILESC[C@H]1C(Nc2[nH]c(=O)ncc2F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC1[C@@]24OO3
InChIInChI=1S/C19H26FN3O5/c1-9-4-5-12-10(2)15(22-14-13(20)8-21-17(24)23-14)25-16-19(12)11(9)6-7-18(3,26-16)27-28-19/h8-12,15-16H,4-7H2,1-3H3,(H2,21,22,23,24)/t9-,10-,11+,12?,15?,16-,18+,19-/m1/s1
InChIKeyPYWARBGVUHQNEB-BBAOGYQXSA-N
MW395.43 g/mol
LogP2.53
Rot. Bonds2

About 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one

5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one (PubChem CID 25227347) has the molecular formula C19H26FN3O5 and a molecular weight of 395.43 g/mol. Its IUPAC name is 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one
PubChem CID25227347
Molecular FormulaC19H26FN3O5
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one
SMILESC[C@H]1C(Nc2[nH]c(=O)ncc2F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC1[C@@]24OO3
InChIInChI=1S/C19H26FN3O5/c1-9-4-5-12-10(2)15(22-14-13(20)8-21-17(24)23-14)25-16-19(12)11(9)6-7-18(3,26-16)27-28-19/h8-12,15-16H,4-7H2,1-3H3,(H2,21,22,23,24)/t9-,10-,11+,12?,15?,16-,18+,19-/m1/s1
InChIKeyPYWARBGVUHQNEB-BBAOGYQXSA-N
XLogP2.53
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one (CID 25227347) is 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one is C[C@H]1C(Nc2[nH]c(=O)ncc2F)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CCC1[C@@]24OO3.
What is the InChIKey of 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one?
The InChIKey is PYWARBGVUHQNEB-BBAOGYQXSA-N. The full InChI is InChI=1S/C19H26FN3O5/c1-9-4-5-12-10(2)15(22-14-13(20)8-21-17(24)23-14)25-16-19(12)11(9)6-7-18(3,26-16)27-28-19/h8-12,15-16H,4-7H2,1-3H3,(H2,21,22,23,24)/t9-,10-,11+,12?,15?,16-,18+,19-/m1/s1.
What are the key properties of 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one?
5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one has a molecular weight of 395.43 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 25227347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).