[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C18H21ClN4O — CID 109312794

IUPAC[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C18H21ClN4O/c1-12-5-4-10-23(11-12)17(24)16-8-9-20-18(22-16)21-15-7-3-6-14(19)13(15)2/h3,6-9,12H,4-5,10-11H2,1-2H3,(H,20,21,22)
InChIKeyUVTWHAKQVWFHNV-UHFFFAOYSA-N
MW344.85 g/mol
LogP4.05
Rot. Bonds3

About [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109312794) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109312794
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1c(Cl)cccc1Nc1nccc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C18H21ClN4O/c1-12-5-4-10-23(11-12)17(24)16-8-9-20-18(22-16)21-15-7-3-6-14(19)13(15)2/h3,6-9,12H,4-5,10-11H2,1-2H3,(H,20,21,22)
InChIKeyUVTWHAKQVWFHNV-UHFFFAOYSA-N
XLogP4.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312797
[2-(3,4-dichloroanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312853
(3-methylpiperidin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109312815
[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299236
ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109312862
[2-(3,4-dimethylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312774
[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312841
N-[4-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109312821
N-(2,3-dichlorophenyl)-6-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109099767
[2-(cycloheptylamino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109311434
[6-(3-methylpiperidine-1-carbonyl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109095169
[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109309740

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 109312794) is [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is Cc1c(Cl)cccc1Nc1nccc(C(=O)N2CCCC(C)C2)n1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is UVTWHAKQVWFHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12-5-4-10-23(11-12)17(24)16-8-9-20-18(22-16)21-15-7-3-6-14(19)13(15)2/h3,6-9,12H,4-5,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 344.85 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109312794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).