2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C16H18FN3O2 — CID 167792943

IUPAC2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESC[C@H](NCc1nc2c(c(=O)[nH]1)COCC2)c1cccc(F)c1
InChIInChI=1S/C16H18FN3O2/c1-10(11-3-2-4-12(17)7-11)18-8-15-19-14-5-6-22-9-13(14)16(21)20-15/h2-4,7,10,18H,5-6,8-9H2,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyJRFXCFJXKDHUEH-JTQLQIEISA-N
MW303.34 g/mol
LogP1.83
Rot. Bonds4

About 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 167792943) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID167792943
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESC[C@H](NCc1nc2c(c(=O)[nH]1)COCC2)c1cccc(F)c1
InChIInChI=1S/C16H18FN3O2/c1-10(11-3-2-4-12(17)7-11)18-8-15-19-14-5-6-22-9-13(14)16(21)20-15/h2-4,7,10,18H,5-6,8-9H2,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyJRFXCFJXKDHUEH-JTQLQIEISA-N
XLogP1.83
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 167792943) is 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is C[C@H](NCc1nc2c(c(=O)[nH]1)COCC2)c1cccc(F)c1.
What is the InChIKey of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is JRFXCFJXKDHUEH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10(11-3-2-4-12(17)7-11)18-8-15-19-14-5-6-22-9-13(14)16(21)20-15/h2-4,7,10,18H,5-6,8-9H2,1H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 303.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 167792943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).