2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone

C24H26FN5O2 — CID 121031968

IUPAC2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-17-15-22(27-20-7-9-21(32-2)10-8-20)28-24(26-17)30-13-11-29(12-14-30)23(31)16-18-3-5-19(25)6-4-18/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyHVVHHMNVISJNIG-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 121031968) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID121031968
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H26FN5O2/c1-17-15-22(27-20-7-9-21(32-2)10-8-20)28-24(26-17)30-13-11-29(12-14-30)23(31)16-18-3-5-19(25)6-4-18/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyHVVHHMNVISJNIG-UHFFFAOYSA-N
XLogP3.57
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
2-(4-methoxyphenyl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 121090418
2-[2-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122346610
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 122346686
2-methoxy-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031773
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
cyclohexyl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477448
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122346612
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone (CID 121031968) is 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone is COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is HVVHHMNVISJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-17-15-22(27-20-7-9-21(32-2)10-8-20)28-24(26-17)30-13-11-29(12-14-30)23(31)16-18-3-5-19(25)6-4-18/h3-10,15H,11-14,16H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 435.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121031968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).