2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C18H21F2N5O — CID 8688565

IUPAC2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H](NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N5O/c1-13(15-4-3-14(19)11-16(15)20)23-12-17(26)24-7-9-25(10-8-24)18-21-5-2-6-22-18/h2-6,11,13,23H,7-10,12H2,1H3/t13-/m1/s1
InChIKeyBOWILJZSFYJXOK-CYBMUJFWSA-N
MW361.40 g/mol
LogP1.75
Rot. Bonds5

About 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8688565) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID8688565
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESC[C@@H](NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N5O/c1-13(15-4-3-14(19)11-16(15)20)23-12-17(26)24-7-9-25(10-8-24)18-21-5-2-6-22-18/h2-6,11,13,23H,7-10,12H2,1H3/t13-/m1/s1
InChIKeyBOWILJZSFYJXOK-CYBMUJFWSA-N
XLogP1.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 78754211
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 112796891
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333134
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 94333135
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 110355854
1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
CID 81380441
3-(3-fluoroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030474
2-[1-(4-chloro-2-fluorophenyl)ethylamino]-1-morpholin-4-ylethanone
CID 167966859
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-1-morpholin-4-ylethanone
CID 81379809

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 8688565) is 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is C[C@@H](NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1F.
What is the InChIKey of 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is BOWILJZSFYJXOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-13(15-4-3-14(19)11-16(15)20)23-12-17(26)24-7-9-25(10-8-24)18-21-5-2-6-22-18/h2-6,11,13,23H,7-10,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 361.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8688565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).