3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C20H28N6O3 — CID 89479566

IUPAC3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(C3CCCCC3)no2)n1
InChIInChI=1S/C20H28N6O3/c1-12(2)15-11-28-20(27)26(15)16-9-10-21-19(23-16)22-13(3)18-24-17(25-29-18)14-7-5-4-6-8-14/h9-10,12-15H,4-8,11H2,1-3H3,(H,21,22,23)/t13-,15?/m0/s1
InChIKeyXNDMAXVDBHXLAZ-CFMCSPIPSA-N
MW400.48 g/mol
LogP4.06
Rot. Bonds6

About 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479566) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479566
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(C3CCCCC3)no2)n1
InChIInChI=1S/C20H28N6O3/c1-12(2)15-11-28-20(27)26(15)16-9-10-21-19(23-16)22-13(3)18-24-17(25-29-18)14-7-5-4-6-8-14/h9-10,12-15H,4-8,11H2,1-3H3,(H,21,22,23)/t13-,15?/m0/s1
InChIKeyXNDMAXVDBHXLAZ-CFMCSPIPSA-N
XLogP4.06
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479566) is 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(C3CCCCC3)no2)n1.
What is the InChIKey of 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XNDMAXVDBHXLAZ-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-12(2)15-11-28-20(27)26(15)16-9-10-21-19(23-16)22-13(3)18-24-17(25-29-18)14-7-5-4-6-8-14/h9-10,12-15H,4-8,11H2,1-3H3,(H,21,22,23)/t13-,15?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 400.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).