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

C17H18ClN5O2 — CID 109254682

IUPAC1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3cccc(Cl)c3)nc2)CC1
InChIInChI=1S/C17H18ClN5O2/c1-12(24)22-5-7-23(8-6-22)16(25)13-10-19-17(20-11-13)21-15-4-2-3-14(18)9-15/h2-4,9-11H,5-8H2,1H3,(H,19,20,21)
InChIKeyPETYGPOWDVKJGC-UHFFFAOYSA-N
MW359.82 g/mol
LogP2.18
Rot. Bonds3

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

1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109254682) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID109254682
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3cccc(Cl)c3)nc2)CC1
InChIInChI=1S/C17H18ClN5O2/c1-12(24)22-5-7-23(8-6-22)16(25)13-10-19-17(20-11-13)21-15-4-2-3-14(18)9-15/h2-4,9-11H,5-8H2,1H3,(H,19,20,21)
InChIKeyPETYGPOWDVKJGC-UHFFFAOYSA-N
XLogP2.18
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261603
[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109262201
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
1-[4-[2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254653
1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254686
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
[2-(3-chloroanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264158
1-[4-[2-(3,4-dimethoxyanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254702
[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
1-[3-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109252160
2-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 109254682) is 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(Nc3cccc(Cl)c3)nc2)CC1.
What is the InChIKey of 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is PETYGPOWDVKJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c1-12(24)22-5-7-23(8-6-22)16(25)13-10-19-17(20-11-13)21-15-4-2-3-14(18)9-15/h2-4,9-11H,5-8H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 359.82 g/mol, XLogP of 2.18, 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-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109254682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).