3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide

C21H20FN5O — CID 90545167

IUPAC3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
SMILESO=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)c1cccc(F)c1
InChIInChI=1S/C21H20FN5O/c22-17-6-4-5-16(13-17)21(28)25-19-14-20(24-15-23-19)27-11-9-26(10-12-27)18-7-2-1-3-8-18/h1-8,13-15H,9-12H2,(H,23,24,25,28)
InChIKeyVFYGDZPFICIEFD-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.19
Rot. Bonds4

About 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide

3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide (PubChem CID 90545167) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
PubChem CID90545167
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
SMILESO=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)c1cccc(F)c1
InChIInChI=1S/C21H20FN5O/c22-17-6-4-5-16(13-17)21(28)25-19-14-20(24-15-23-19)27-11-9-26(10-12-27)18-7-2-1-3-8-18/h1-8,13-15H,9-12H2,(H,23,24,25,28)
InChIKeyVFYGDZPFICIEFD-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545341
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
CID 90545273
2-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545166
3,4,5-trimethoxy-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545207
3-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984624
2,5-dichloro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545170
2,4-dimethyl-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545410
1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545478
2-(4-phenylphenyl)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90545188
3-chloro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544619
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]cyclohexanecarboxamide
CID 90545334
N-(6-morpholin-4-ylpyrimidin-4-yl)naphthalene-2-carboxamide
CID 90544116

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide (CID 90545167) is 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide is O=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide?
The InChIKey is VFYGDZPFICIEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-17-6-4-5-16(13-17)21(28)25-19-14-20(24-15-23-19)27-11-9-26(10-12-27)18-7-2-1-3-8-18/h1-8,13-15H,9-12H2,(H,23,24,25,28).
What are the key properties of 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide?
3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide has a molecular weight of 377.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 90545167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).