[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone

C16H16F2N4O — CID 109250086

IUPAC[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(Nc2ccc(F)c(F)c2)nc1)N1CCCCC1
InChIInChI=1S/C16H16F2N4O/c17-13-5-4-12(8-14(13)18)21-16-19-9-11(10-20-16)15(23)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7H2,(H,19,20,21)
InChIKeyVZTKZRBTQIQGOV-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.12
Rot. Bonds3

About [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone

[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 109250086) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID109250086
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(Nc2ccc(F)c(F)c2)nc1)N1CCCCC1
InChIInChI=1S/C16H16F2N4O/c17-13-5-4-12(8-14(13)18)21-16-19-9-11(10-20-16)15(23)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7H2,(H,19,20,21)
InChIKeyVZTKZRBTQIQGOV-UHFFFAOYSA-N
XLogP3.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
[5-(3,4-difluoroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225687
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249324
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109250082
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone (CID 109250086) is [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone is O=C(c1cnc(Nc2ccc(F)c(F)c2)nc1)N1CCCCC1.
What is the InChIKey of [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is VZTKZRBTQIQGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c17-13-5-4-12(8-14(13)18)21-16-19-9-11(10-20-16)15(23)22-6-2-1-3-7-22/h4-5,8-10H,1-3,6-7H2,(H,19,20,21).
What are the key properties of [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 318.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109250086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).