[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C18H21ClFN5O — CID 109326229

IUPAC[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C18H21ClFN5O/c1-3-24-6-8-25(9-7-24)17(26)16-10-12(2)21-18(23-16)22-13-4-5-15(20)14(19)11-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,22,23)
InChIKeyUXKVGFJRRAUAJR-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.10
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 109326229) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID109326229
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C18H21ClFN5O/c1-3-24-6-8-25(9-7-24)17(26)16-10-12(2)21-18(23-16)22-13-4-5-15(20)14(19)11-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,22,23)
InChIKeyUXKVGFJRRAUAJR-UHFFFAOYSA-N
XLogP3.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-6-methylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109326196
methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109326253
[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109116714
azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334507
[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321909
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302672
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900
(4-ethylpiperazin-1-yl)-[6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]methanone
CID 109326278
[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325994
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326236
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 109326229) is [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(C)nc(Nc3ccc(F)c(Cl)c3)n2)CC1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is UXKVGFJRRAUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c1-3-24-6-8-25(9-7-24)17(26)16-10-12(2)21-18(23-16)22-13-4-5-15(20)14(19)11-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,22,23).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 377.85 g/mol, XLogP of 3.10, 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-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 109326229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).