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

C20H23N7O2 — CID 89490100

IUPAC(4S)-3-[2-[1-(1-phenyltriazol-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)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H23N7O2/c1-13(2)17-12-29-20(28)27(17)18-9-10-21-19(23-18)22-14(3)16-11-26(25-24-16)15-7-5-4-6-8-15/h4-11,13-14,17H,12H2,1-3H3,(H,21,22,23)/t14?,17-/m1/s1
InChIKeyQLFOSJBNIRITFT-FBMWCMRBSA-N
MW393.45 g/mol
LogP3.21
Rot. Bonds6

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

(4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490100) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490100
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name(4S)-3-[2-[1-(1-phenyltriazol-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)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C20H23N7O2/c1-13(2)17-12-29-20(28)27(17)18-9-10-21-19(23-18)22-14(3)16-11-26(25-24-16)15-7-5-4-6-8-15/h4-11,13-14,17H,12H2,1-3H3,(H,21,22,23)/t14?,17-/m1/s1
InChIKeyQLFOSJBNIRITFT-FBMWCMRBSA-N
XLogP3.21
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490100) is (4S)-3-[2-[1-(1-phenyltriazol-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-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(1-phenyltriazol-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)c1cn(-c2ccccc2)nn1.
What is the InChIKey of (4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QLFOSJBNIRITFT-FBMWCMRBSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13(2)17-12-29-20(28)27(17)18-9-10-21-19(23-18)22-14(3)16-11-26(25-24-16)15-7-5-4-6-8-15/h4-11,13-14,17H,12H2,1-3H3,(H,21,22,23)/t14?,17-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 393.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(1-phenyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).