4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide

C20H24F3N7O2 — CID 175343864

IUPAC4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N7O2/c21-20(22,23)16-13-25-19(27-17(16)29-5-7-30(8-6-29)18(24)31)26-14-1-3-15(4-2-14)28-9-11-32-12-10-28/h1-4,13H,5-12H2,(H2,24,31)(H,25,26,27)
InChIKeyJSMWQAQYBLIQEX-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.28
Rot. Bonds4

About 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide

4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 175343864) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID175343864
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N7O2/c21-20(22,23)16-13-25-19(27-17(16)29-5-7-30(8-6-29)18(24)31)26-14-1-3-15(4-2-14)28-9-11-32-12-10-28/h1-4,13H,5-12H2,(H2,24,31)(H,25,26,27)
InChIKeyJSMWQAQYBLIQEX-UHFFFAOYSA-N
XLogP2.28
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 165402850
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
2-(4-morpholin-4-ylanilino)-6-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 68819126
2-(4-acetylphenyl)-1-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 167577161
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
5-tert-butyl-N-methyl-2-[[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 177372210
N-(4-acetylphenyl)-4-[2-(4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175046339
N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 21080320
2-(4-morpholin-4-ylanilino)-1,3-thiazole-5-carboxylic acid
CID 80571818
[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526831

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 175343864) is 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide is NC(=O)N1CCN(c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is JSMWQAQYBLIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c21-20(22,23)16-13-25-19(27-17(16)29-5-7-30(8-6-29)18(24)31)26-14-1-3-15(4-2-14)28-9-11-32-12-10-28/h1-4,13H,5-12H2,(H2,24,31)(H,25,26,27).
What are the key properties of 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 175343864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).