4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

C18H13FN4O — CID 53379718

IUPAC4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3ccccc3F)n2)cc1
InChIInChI=1S/C18H13FN4O/c19-15-4-2-1-3-14(15)17(24)16-9-10-21-18(23-16)22-13-7-5-12(11-20)6-8-13/h1-10,17,24H,(H,21,22,23)
InChIKeyDANJPCWKHBJBBP-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.31
Rot. Bonds4

About 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 53379718) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID53379718
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(O)c3ccccc3F)n2)cc1
InChIInChI=1S/C18H13FN4O/c19-15-4-2-1-3-14(15)17(24)16-9-10-21-18(23-16)22-13-7-5-12(11-20)6-8-13/h1-10,17,24H,(H,21,22,23)
InChIKeyDANJPCWKHBJBBP-UHFFFAOYSA-N
XLogP3.31
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (CID 53379718) is 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(C(O)c3ccccc3F)n2)cc1.
What is the InChIKey of 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DANJPCWKHBJBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-15-4-2-1-3-14(15)17(24)16-9-10-21-18(23-16)22-13-7-5-12(11-20)6-8-13/h1-10,17,24H,(H,21,22,23).
What are the key properties of 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 320.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-fluorophenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 53379718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).