[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C17H17ClF3N5O — CID 109302324

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1
InChIInChI=1S/C17H17ClF3N5O/c1-25-6-8-26(9-7-25)15(27)13-4-5-22-16(23-13)24-14-10-11(17(19,20)21)2-3-12(14)18/h2-5,10H,6-9H2,1H3,(H,22,23,24)
InChIKeyOIUVDBMYIUSLHX-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.28
Rot. Bonds3

About [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 109302324) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID109302324
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1
InChIInChI=1S/C17H17ClF3N5O/c1-25-6-8-26(9-7-25)15(27)13-4-5-22-16(23-13)24-14-10-11(17(19,20)21)2-3-12(14)18/h2-5,10H,6-9H2,1H3,(H,22,23,24)
InChIKeyOIUVDBMYIUSLHX-UHFFFAOYSA-N
XLogP3.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302294
1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303213
[2-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302358
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109302365
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363729
2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109313456
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960805
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
4-[2-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302912
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252168

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 109302324) is [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccnc(Nc3cc(C(F)(F)F)ccc3Cl)n2)CC1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OIUVDBMYIUSLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-25-6-8-26(9-7-25)15(27)13-4-5-22-16(23-13)24-14-10-11(17(19,20)21)2-3-12(14)18/h2-5,10H,6-9H2,1H3,(H,22,23,24).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 399.80 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).