[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C17H19ClN4O — CID 109299236

IUPAC[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H19ClN4O/c1-12-7-10-22(11-8-12)16(23)15-6-9-19-17(21-15)20-14-5-3-2-4-13(14)18/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20,21)
InChIKeySBXWNIDXOQKYOK-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.75
Rot. Bonds3

About [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 109299236) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID109299236
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccnc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C17H19ClN4O/c1-12-7-10-22(11-8-12)16(23)15-6-9-19-17(21-15)20-14-5-3-2-4-13(14)18/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20,21)
InChIKeySBXWNIDXOQKYOK-UHFFFAOYSA-N
XLogP3.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299223
[2-(2-methoxyanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299249
(4-methylpiperidin-1-yl)-[2-(2-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 109299227
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312794
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
[2-(cycloheptylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299197
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316704
(3-methylpiperidin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109312815
pyrrolidin-1-yl-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109297787
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299156

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 109299236) is [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccnc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is SBXWNIDXOQKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-12-7-10-22(11-8-12)16(23)15-6-9-19-17(21-15)20-14-5-3-2-4-13(14)18/h2-6,9,12H,7-8,10-11H2,1H3,(H,19,20,21).
What are the key properties of [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 330.82 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109299236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).