[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

C21H24F3N5O3 — CID 122340857

IUPAC[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)cc(C(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c1F
InChIInChI=1S/C21H24F3N5O3/c1-13-25-16(12-17(26-13)28-7-9-32-10-8-28)27-3-5-29(6-4-27)21(30)14-11-15(22)19(24)20(31-2)18(14)23/h11-12H,3-10H2,1-2H3
InChIKeyDXBKWUHSEGVGDK-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.01
Rot. Bonds4

About [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone

[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (PubChem CID 122340857) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
PubChem CID122340857
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
SMILESCOc1c(F)c(F)cc(C(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c1F
InChIInChI=1S/C21H24F3N5O3/c1-13-25-16(12-17(26-13)28-7-9-32-10-8-28)27-3-5-29(6-4-27)21(30)14-11-15(22)19(24)20(31-2)18(14)23/h11-12H,3-10H2,1-2H3
InChIKeyDXBKWUHSEGVGDK-UHFFFAOYSA-N
XLogP2.01
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
2,4,5-trifluoro-3-methoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122297414
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122351131
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone
CID 122345938
(4-chlorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267909
(5-fluoro-3-pyridinyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340903
1-[4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122340897
(4-bromophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748441
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699345
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340830
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122340045

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The IUPAC name of [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone (CID 122340857) is [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is COc1c(F)c(F)cc(C(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)c1F.
What is the InChIKey of [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
The InChIKey is DXBKWUHSEGVGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-13-25-16(12-17(26-13)28-7-9-32-10-8-28)27-3-5-29(6-4-27)21(30)14-11-15(22)19(24)20(31-2)18(14)23/h11-12H,3-10H2,1-2H3.
What are the key properties of [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone?
[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone has a molecular weight of 451.45 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,4,5-trifluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 122340857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).