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

C22H24N6O3 — CID 86730288

IUPAC(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3cncnc3)cc2)n1
InChIInChI=1S/C22H24N6O3/c1-14(2)19-12-30-22(29)28(19)20-8-9-25-21(27-20)26-15(3)16-4-6-17(7-5-16)31-18-10-23-13-24-11-18/h4-11,13-15,19H,12H2,1-3H3,(H,25,26,27)/t15-,19+/m0/s1
InChIKeyRCCBPVUTPYXTKL-HNAYVOBHSA-N
MW420.47 g/mol
LogP4.21
Rot. Bonds7

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

(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 86730288) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID86730288
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3cncnc3)cc2)n1
InChIInChI=1S/C22H24N6O3/c1-14(2)19-12-30-22(29)28(19)20-8-9-25-21(27-20)26-15(3)16-4-6-17(7-5-16)31-18-10-23-13-24-11-18/h4-11,13-15,19H,12H2,1-3H3,(H,25,26,27)/t15-,19+/m0/s1
InChIKeyRCCBPVUTPYXTKL-HNAYVOBHSA-N
XLogP4.21
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 86730288) is (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3cncnc3)cc2)n1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is RCCBPVUTPYXTKL-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14(2)19-12-30-22(29)28(19)20-8-9-25-21(27-20)26-15(3)16-4-6-17(7-5-16)31-18-10-23-13-24-11-18/h4-11,13-15,19H,12H2,1-3H3,(H,25,26,27)/t15-,19+/m0/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 420.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyrimidin-5-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).