(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone

C16H16F3N5O — CID 109302365

IUPAC(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C16H16F3N5O/c1-23-6-8-24(9-7-23)15(25)12-4-5-20-16(22-12)21-11-3-2-10(17)13(18)14(11)19/h2-5H,6-9H2,1H3,(H,20,21,22)
InChIKeyQPOMLAOWPSMLCS-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.03
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone

(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone (PubChem CID 109302365) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
PubChem CID109302365
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C16H16F3N5O/c1-23-6-8-24(9-7-23)15(25)12-4-5-20-16(22-12)21-11-3-2-10(17)13(18)14(11)19/h2-5H,6-9H2,1H3,(H,20,21,22)
InChIKeyQPOMLAOWPSMLCS-UHFFFAOYSA-N
XLogP2.03
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302294
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone
CID 109168549
[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
3,4-dihydro-2H-quinolin-1-yl-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109314677
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302324
[2-(cyclopentylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109297855
(4-methylpiperazin-1-yl)-[2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]methanone
CID 109302309
4-[2-(2-fluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302910
4-[2-(2,4-difluoroanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302958

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone (CID 109302365) is (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone is CN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3F)n2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
The InChIKey is QPOMLAOWPSMLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-23-6-8-24(9-7-23)15(25)12-4-5-20-16(22-12)21-11-3-2-10(17)13(18)14(11)19/h2-5H,6-9H2,1H3,(H,20,21,22).
What are the key properties of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone?
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone has a molecular weight of 351.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109302365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).