3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile

C20H17FN6O2 — CID 72725478

IUPAC3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
SMILESCn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C20H17FN6O2/c1-26-19(28)9-17(16-4-5-23-12-24-16)25-20(26)27-6-7-29-18(11-27)14-3-2-13(10-22)8-15(14)21/h2-5,8-9,12,18H,6-7,11H2,1H3/t18-/m1/s1
InChIKeyFBYAMCXCCZZPAA-GOSISDBHSA-N
MW392.39 g/mol
LogP1.83
Rot. Bonds3

About 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile

3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile (PubChem CID 72725478) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
PubChem CID72725478
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
SMILESCn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C20H17FN6O2/c1-26-19(28)9-17(16-4-5-23-12-24-16)25-20(26)27-6-7-29-18(11-27)14-3-2-13(10-22)8-15(14)21/h2-5,8-9,12,18H,6-7,11H2,1H3/t18-/m1/s1
InChIKeyFBYAMCXCCZZPAA-GOSISDBHSA-N
XLogP1.83
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile (CID 72725478) is 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile is Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
The InChIKey is FBYAMCXCCZZPAA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-26-19(28)9-17(16-4-5-23-12-24-16)25-20(26)27-6-7-29-18(11-27)14-3-2-13(10-22)8-15(14)21/h2-5,8-9,12,18H,6-7,11H2,1H3/t18-/m1/s1.
What are the key properties of 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile has a molecular weight of 392.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile is sourced from PubChem (CID 72725478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).