(4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C22H24N6O2 — CID 71541904

IUPAC(4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C22H24N6O2/c1-14(2)18-13-30-22(29)28(18)19-9-10-23-21(27-19)26-15(3)20-24-11-17(12-25-20)16-7-5-4-6-8-16/h4-12,14-15,18H,13H2,1-3H3,(H,23,26,27)/t15?,18-/m1/s1
InChIKeyNFMJXRHLXWTYRE-KPMSDPLLSA-N
MW404.47 g/mol
LogP4.09
Rot. Bonds6

About (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71541904) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71541904
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C22H24N6O2/c1-14(2)18-13-30-22(29)28(18)19-9-10-23-21(27-19)26-15(3)20-24-11-17(12-25-20)16-7-5-4-6-8-16/h4-12,14-15,18H,13H2,1-3H3,(H,23,26,27)/t15?,18-/m1/s1
InChIKeyNFMJXRHLXWTYRE-KPMSDPLLSA-N
XLogP4.09
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71541904) is (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(-c2ccccc2)cn1.
What is the InChIKey of (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NFMJXRHLXWTYRE-KPMSDPLLSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14(2)18-13-30-22(29)28(18)19-9-10-23-21(27-19)26-15(3)20-24-11-17(12-25-20)16-7-5-4-6-8-16/h4-12,14-15,18H,13H2,1-3H3,(H,23,26,27)/t15?,18-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 404.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(5-phenylpyrimidin-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71541904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).