[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone

C17H18ClFN4O — CID 109250754

IUPAC[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C17H18ClFN4O/c1-11-4-6-23(7-5-11)16(24)12-9-20-17(21-10-12)22-13-2-3-15(19)14(18)8-13/h2-3,8-11H,4-7H2,1H3,(H,20,21,22)
InChIKeyKCFKHZMJJZZWOR-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.88
Rot. Bonds3

About [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone

[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 109250754) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID109250754
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C17H18ClFN4O/c1-11-4-6-23(7-5-11)16(24)12-9-20-17(21-10-12)22-13-2-3-15(19)14(18)8-13/h2-3,8-11H,4-7H2,1H3,(H,20,21,22)
InChIKeyKCFKHZMJJZZWOR-UHFFFAOYSA-N
XLogP3.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250762
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
[2-(4-chloroanilino)pyrimidin-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46226043
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253801
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109262883
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 109250754) is [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)nc2)CC1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KCFKHZMJJZZWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c1-11-4-6-23(7-5-11)16(24)12-9-20-17(21-10-12)22-13-2-3-15(19)14(18)8-13/h2-3,8-11H,4-7H2,1H3,(H,20,21,22).
What are the key properties of [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 348.81 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109250754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).