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

C21H25N7O2 — CID 89489934

IUPAC(4S)-3-[2-[1-(1-benzyltriazol-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(Cc2ccccc2)nn1
InChIInChI=1S/C21H25N7O2/c1-14(2)18-13-30-21(29)28(18)19-9-10-22-20(24-19)23-15(3)17-12-27(26-25-17)11-16-7-5-4-6-8-16/h4-10,12,14-15,18H,11,13H2,1-3H3,(H,22,23,24)/t15?,18-/m1/s1
InChIKeyPXIZKGBCDDTBMY-KPMSDPLLSA-N
MW407.48 g/mol
LogP3.27
Rot. Bonds7

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

(4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489934) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489934
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(4S)-3-[2-[1-(1-benzyltriazol-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(Cc2ccccc2)nn1
InChIInChI=1S/C21H25N7O2/c1-14(2)18-13-30-21(29)28(18)19-9-10-22-20(24-19)23-15(3)17-12-27(26-25-17)11-16-7-5-4-6-8-16/h4-10,12,14-15,18H,11,13H2,1-3H3,(H,22,23,24)/t15?,18-/m1/s1
InChIKeyPXIZKGBCDDTBMY-KPMSDPLLSA-N
XLogP3.27
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489934) is (4S)-3-[2-[1-(1-benzyltriazol-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-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(1-benzyltriazol-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(Cc2ccccc2)nn1.
What is the InChIKey of (4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PXIZKGBCDDTBMY-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14(2)18-13-30-21(29)28(18)19-9-10-22-20(24-19)23-15(3)17-12-27(26-25-17)11-16-7-5-4-6-8-16/h4-10,12,14-15,18H,11,13H2,1-3H3,(H,22,23,24)/t15?,18-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(1-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 407.48 g/mol, XLogP of 3.27, 7 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-benzyltriazol-4-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).