(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C13H18N8O2 — CID 89489939

IUPAC(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nn[nH]n2)n1
InChIInChI=1S/C13H18N8O2/c1-7(2)9-6-23-13(22)21(9)10-4-5-14-12(16-10)15-8(3)11-17-19-20-18-11/h4-5,7-9H,6H2,1-3H3,(H,14,15,16)(H,17,18,19,20)/t8-,9+/m0/s1
InChIKeyWUFMODXULJFNPG-DTWKUNHWSA-N
MW318.34 g/mol
LogP1.14
Rot. Bonds5

About (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89489939) has the molecular formula C13H18N8O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89489939
Molecular FormulaC13H18N8O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nn[nH]n2)n1
InChIInChI=1S/C13H18N8O2/c1-7(2)9-6-23-13(22)21(9)10-4-5-14-12(16-10)15-8(3)11-17-19-20-18-11/h4-5,7-9H,6H2,1-3H3,(H,14,15,16)(H,17,18,19,20)/t8-,9+/m0/s1
InChIKeyWUFMODXULJFNPG-DTWKUNHWSA-N
XLogP1.14
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89489939) is (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nn[nH]n2)n1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is WUFMODXULJFNPG-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18N8O2/c1-7(2)9-6-23-13(22)21(9)10-4-5-14-12(16-10)15-8(3)11-17-19-20-18-11/h4-5,7-9H,6H2,1-3H3,(H,14,15,16)(H,17,18,19,20)/t8-,9+/m0/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 318.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[2-[[(1S)-1-(2H-tetrazol-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).