[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone

C21H20FN5O — CID 134799983

IUPAC[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C21H20FN5O/c22-17-8-4-5-9-18(17)24-19-10-11-23-21(25-19)27-14-12-26(13-15-27)20(28)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,24,25)
InChIKeyQSMZOJXHPHTONJ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.32
Rot. Bonds4

About [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone

[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 134799983) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
PubChem CID134799983
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C21H20FN5O/c22-17-8-4-5-9-18(17)24-19-10-11-23-21(25-19)27-14-12-26(13-15-27)20(28)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,24,25)
InChIKeyQSMZOJXHPHTONJ-UHFFFAOYSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 134799674
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899013
[2-(2-fluoroanilino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109262279
[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 134796457
3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799618
[4-[4-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 134796845
N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920931
N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-2-methylbenzamide
CID 134796384
[2-(2-fluoroanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309529
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
CID 134798788
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone (CID 134799983) is [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1.
What is the InChIKey of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is QSMZOJXHPHTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-17-8-4-5-9-18(17)24-19-10-11-23-21(25-19)27-14-12-26(13-15-27)20(28)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,24,25).
What are the key properties of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 377.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 134799983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).