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

C23H32N6O2 — CID 86730258

IUPAC(4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C23H32N6O2/c1-16(2)20-15-31-23(30)29(20)21-8-9-25-22(27-21)26-17(3)19-6-4-18(5-7-19)14-28-12-10-24-11-13-28/h4-9,16-17,20,24H,10-15H2,1-3H3,(H,25,26,27)/t17-,20+/m0/s1
InChIKeyXQYMOEFQAQPZFV-FXAWDEMLSA-N
MW424.55 g/mol
LogP3.04
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730258) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730258
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNCC3)cc2)n1
InChIInChI=1S/C23H32N6O2/c1-16(2)20-15-31-23(30)29(20)21-8-9-25-22(27-21)26-17(3)19-6-4-18(5-7-19)14-28-12-10-24-11-13-28/h4-9,16-17,20,24H,10-15H2,1-3H3,(H,25,26,27)/t17-,20+/m0/s1
InChIKeyXQYMOEFQAQPZFV-FXAWDEMLSA-N
XLogP3.04
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730258) is (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCNCC3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XQYMOEFQAQPZFV-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-16(2)20-15-31-23(30)29(20)21-8-9-25-22(27-21)26-17(3)19-6-4-18(5-7-19)14-28-12-10-24-11-13-28/h4-9,16-17,20,24H,10-15H2,1-3H3,(H,25,26,27)/t17-,20+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 424.55 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).