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

C21H28N6O2 — CID 139507520

IUPAC4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C21H28N6O2/c1-15-14-29-21(28)27(15)19-7-8-23-20(25-19)24-16(2)18-5-3-17(4-6-18)13-26-11-9-22-10-12-26/h3-8,15-16,22H,9-14H2,1-2H3,(H,23,24,25)/t15?,16-/m0/s1
InChIKeySRDKQTJLMUOSHL-LYKKTTPLSA-N
MW396.50 g/mol
LogP2.40
Rot. Bonds6

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

4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 139507520) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID139507520
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C21H28N6O2/c1-15-14-29-21(28)27(15)19-7-8-23-20(25-19)24-16(2)18-5-3-17(4-6-18)13-26-11-9-22-10-12-26/h3-8,15-16,22H,9-14H2,1-2H3,(H,23,24,25)/t15?,16-/m0/s1
InChIKeySRDKQTJLMUOSHL-LYKKTTPLSA-N
XLogP2.40
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507672
(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507540
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
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
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
(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
(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
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-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730160

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 139507520) is 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNCC3)cc2)n1.
What is the InChIKey of 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is SRDKQTJLMUOSHL-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-14-29-21(28)27(15)19-7-8-23-20(25-19)24-16(2)18-5-3-17(4-6-18)13-26-11-9-22-10-12-26/h3-8,15-16,22H,9-14H2,1-2H3,(H,23,24,25)/t15?,16-/m0/s1.
What are the key properties of 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 396.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139507520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).