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

C20H22F3N5O2 — CID 122340045

IUPAC[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H22F3N5O2/c1-13-12-16(25-20(24-13)28-8-10-30-11-9-28)26-4-6-27(7-5-26)19(29)14-2-3-15(21)18(23)17(14)22/h2-3,12H,4-11H2,1H3
InChIKeyPXSFNQAQLPGCCL-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.00
Rot. Bonds3

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

[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 122340045) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID122340045
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H22F3N5O2/c1-13-12-16(25-20(24-13)28-8-10-30-11-9-28)26-4-6-27(7-5-26)19(29)14-2-3-15(21)18(23)17(14)22/h2-3,12H,4-11H2,1H3
InChIKeyPXSFNQAQLPGCCL-UHFFFAOYSA-N
XLogP2.00
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylfuran-3-yl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333529
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 56699579
1-adamantyl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339971
(3-fluoro-4-methoxyphenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333575
(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031900
2-(2-fluorophenyl)-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333558
[4-(dimethylamino)phenyl]-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333542
(2,4-dichlorophenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047592
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 122339967
N-(3-chloro-4-fluorophenyl)-4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 47001920
(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
1,3-benzodioxol-5-yl-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50946556

Frequently Asked Questions

What is the IUPAC name of [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 122340045) is [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is PXSFNQAQLPGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-13-12-16(25-20(24-13)28-8-10-30-11-9-28)26-4-6-27(7-5-26)19(29)14-2-3-15(21)18(23)17(14)22/h2-3,12H,4-11H2,1H3.
What are the key properties of [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 421.42 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 122340045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).