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

C18H20ClN5O2 — CID 109254686

IUPAC1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(Cl)cc3C)nc2)CC1
InChIInChI=1S/C18H20ClN5O2/c1-12-9-15(19)3-4-16(12)22-18-20-10-14(11-21-18)17(26)24-7-5-23(6-8-24)13(2)25/h3-4,9-11H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyXXMXJLMOCUITCR-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.49
Rot. Bonds3

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

1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109254686) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID109254686
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(Cl)cc3C)nc2)CC1
InChIInChI=1S/C18H20ClN5O2/c1-12-9-15(19)3-4-16(12)22-18-20-10-14(11-21-18)17(26)24-7-5-23(6-8-24)13(2)25/h3-4,9-11H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyXXMXJLMOCUITCR-UHFFFAOYSA-N
XLogP2.49
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
1-[4-[2-(3-chloro-4-fluoroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254688
1-[4-[6-(4-chloro-2-methylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346072
[2-(2,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254064
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253752
2-(4-chloro-2-methylanilino)-N-cyclopropylpyrimidine-5-carboxamide
CID 109247377
1-[4-[2-(4-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254658
[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302294
N-(4-chloro-2-methylphenyl)-2-(2-methylanilino)pyrimidine-5-carboxamide
CID 109265407
[2-(4-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321835
2-N-(4-chloro-2-methylphenyl)pyrimidine-2,5-diamine
CID 82290977
1-[4-[2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254653

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone (CID 109254686) is 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(Nc3ccc(Cl)cc3C)nc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is XXMXJLMOCUITCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-12-9-15(19)3-4-16(12)22-18-20-10-14(11-21-18)17(26)24-7-5-23(6-8-24)13(2)25/h3-4,9-11H,5-8H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 373.84 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chloro-2-methylanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109254686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).