(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C22H30N6O2 — CID 139507672

IUPAC(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1COC(=O)N1c1ccnc(NC(C)c2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C22H30N6O2/c1-3-19-15-30-22(29)28(19)20-8-9-24-21(26-20)25-16(2)18-6-4-17(5-7-18)14-27-12-10-23-11-13-27/h4-9,16,19,23H,3,10-15H2,1-2H3,(H,24,25,26)/t16?,19-/m0/s1
InChIKeyXZZUKXCBIJROIP-CVMIBEPCSA-N
MW410.52 g/mol
LogP2.79
Rot. Bonds7

About (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 139507672) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID139507672
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1COC(=O)N1c1ccnc(NC(C)c2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C22H30N6O2/c1-3-19-15-30-22(29)28(19)20-8-9-24-21(26-20)25-16(2)18-6-4-17(5-7-18)14-27-12-10-23-11-13-27/h4-9,16,19,23H,3,10-15H2,1-2H3,(H,24,25,26)/t16?,19-/m0/s1
InChIKeyXZZUKXCBIJROIP-CVMIBEPCSA-N
XLogP2.79
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507540
4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507520
3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479123
(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 154981475
4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 139507625
4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507547
(4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489773
3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479611
(4S)-3-[2-[[(1S)-1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
CID 118873898
3-[2-[1-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123577623
(4S)-3-[2-[[(1S)-1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489762
tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 139526521

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 139507672) is (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC[C@H]1COC(=O)N1c1ccnc(NC(C)c2ccc(CN3CCNCC3)cc2)n1.
What is the InChIKey of (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is XZZUKXCBIJROIP-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-3-19-15-30-22(29)28(19)20-8-9-24-21(26-20)25-16(2)18-6-4-17(5-7-18)14-27-12-10-23-11-13-27/h4-9,16,19,23H,3,10-15H2,1-2H3,(H,24,25,26)/t16?,19-/m0/s1.
What are the key properties of (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 410.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139507672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).