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

C18H22N4O3 — CID 109250030

IUPAC[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-24-15-7-6-14(10-16(15)25-2)21-18-19-11-13(12-20-18)17(23)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20,21)
InChIKeyJNLBMZHVBBOEFE-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.86
Rot. Bonds5

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

[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 109250030) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID109250030
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1OC
InChIInChI=1S/C18H22N4O3/c1-24-15-7-6-14(10-16(15)25-2)21-18-19-11-13(12-20-18)17(23)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20,21)
InChIKeyJNLBMZHVBBOEFE-UHFFFAOYSA-N
XLogP2.86
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250025
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249324
[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321853
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
CID 109264943

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone (CID 109250030) is [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone is COc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is JNLBMZHVBBOEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-24-15-7-6-14(10-16(15)25-2)21-18-19-11-13(12-20-18)17(23)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 342.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109250030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).