(4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C20H24N4O4 — CID 86730241

IUPAC(4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-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)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N4O4/c1-12(2)15-11-28-20(25)24(15)18-6-7-21-19(23-18)22-13(3)14-4-5-16-17(10-14)27-9-8-26-16/h4-7,10,12-13,15H,8-9,11H2,1-3H3,(H,21,22,23)/t13?,15-/m1/s1
InChIKeyJBDRREUKUCSNKV-AWKYBWMHSA-N
MW384.44 g/mol
LogP3.40
Rot. Bonds5

About (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730241) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730241
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-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)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N4O4/c1-12(2)15-11-28-20(25)24(15)18-6-7-21-19(23-18)22-13(3)14-4-5-16-17(10-14)27-9-8-26-16/h4-7,10,12-13,15H,8-9,11H2,1-3H3,(H,21,22,23)/t13?,15-/m1/s1
InChIKeyJBDRREUKUCSNKV-AWKYBWMHSA-N
XLogP3.40
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]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 (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730241) is (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-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)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is JBDRREUKUCSNKV-AWKYBWMHSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-12(2)15-11-28-20(25)24(15)18-6-7-21-19(23-18)22-13(3)14-4-5-16-17(10-14)27-9-8-26-16/h4-7,10,12-13,15H,8-9,11H2,1-3H3,(H,21,22,23)/t13?,15-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 384.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).