1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

C17H17ClFN5O2 — CID 109254688

IUPAC1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C17H17ClFN5O2/c1-11(25)23-4-6-24(7-5-23)16(26)12-9-20-17(21-10-12)22-13-2-3-15(19)14(18)8-13/h2-3,8-10H,4-7H2,1H3,(H,20,21,22)
InChIKeyHMKUHXXGIZFMRK-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.32
Rot. Bonds3

About 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109254688) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID109254688
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC Name1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C17H17ClFN5O2/c1-11(25)23-4-6-24(7-5-23)16(26)12-9-20-17(21-10-12)22-13-2-3-15(19)14(18)8-13/h2-3,8-10H,4-7H2,1H3,(H,20,21,22)
InChIKeyHMKUHXXGIZFMRK-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250754
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
1-[4-[4-(3-chloro-4-fluoroanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209092
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254686
1-[4-[6-(3,4-dichloroanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109155276
[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 109254688) is 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(F)c(Cl)c3)nc2)CC1.
What is the InChIKey of 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is HMKUHXXGIZFMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-11(25)23-4-6-24(7-5-23)16(26)12-9-20-17(21-10-12)22-13-2-3-15(19)14(18)8-13/h2-3,8-10H,4-7H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 377.81 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109254688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).