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

C21H24N6O2 — CID 89480300

IUPAC(4S)-3-[2-[1-(1-phenylpyrazol-4-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)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H24N6O2/c1-14(2)18-13-29-21(28)27(18)19-9-10-22-20(25-19)24-15(3)16-11-23-26(12-16)17-7-5-4-6-8-17/h4-12,14-15,18H,13H2,1-3H3,(H,22,24,25)/t15?,18-/m1/s1
InChIKeyXRHQJGGGJFOMPH-KPMSDPLLSA-N
MW392.46 g/mol
LogP3.82
Rot. Bonds6

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

(4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89480300) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89480300
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(4S)-3-[2-[1-(1-phenylpyrazol-4-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)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H24N6O2/c1-14(2)18-13-29-21(28)27(18)19-9-10-22-20(25-19)24-15(3)16-11-23-26(12-16)17-7-5-4-6-8-17/h4-12,14-15,18H,13H2,1-3H3,(H,22,24,25)/t15?,18-/m1/s1
InChIKeyXRHQJGGGJFOMPH-KPMSDPLLSA-N
XLogP3.82
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.82
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-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89480300) is (4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(1-phenylpyrazol-4-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)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XRHQJGGGJFOMPH-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14(2)18-13-29-21(28)27(18)19-9-10-22-20(25-19)24-15(3)16-11-23-26(12-16)17-7-5-4-6-8-17/h4-12,14-15,18H,13H2,1-3H3,(H,22,24,25)/t15?,18-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 392.46 g/mol, XLogP of 3.82, 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-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89480300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).