[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone

C17H19ClN4O2 — CID 109250016

IUPAC[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1Cl
InChIInChI=1S/C17H19ClN4O2/c1-24-15-6-5-13(9-14(15)18)21-17-19-10-12(11-20-17)16(23)22-7-3-2-4-8-22/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyABRYOIBXLQXVOT-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.51
Rot. Bonds4

About [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone

[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 109250016) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID109250016
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1Cl
InChIInChI=1S/C17H19ClN4O2/c1-24-15-6-5-13(9-14(15)18)21-17-19-10-12(11-20-17)16(23)22-7-3-2-4-8-22/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20,21)
InChIKeyABRYOIBXLQXVOT-UHFFFAOYSA-N
XLogP3.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
azepan-1-yl-[2-(4-chloro-2,5-dimethoxyanilino)pyrimidin-5-yl]methanone
CID 109264943
1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
azepan-1-yl-[5-(3-chloro-4-methoxyanilino)pyrazin-2-yl]methanone
CID 109289240
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250025
N-(3-chloro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102940
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
N-(3-chloro-4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059198
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone (CID 109250016) is [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone is COc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is ABRYOIBXLQXVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-24-15-6-5-13(9-14(15)18)21-17-19-10-12(11-20-17)16(23)22-7-3-2-4-8-22/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,20,21).
What are the key properties of [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 346.82 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109250016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).