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

C16H23N7O2 — CID 89489835

IUPAC(4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCn1cnnc1C(C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1
InChIInChI=1S/C16H23N7O2/c1-5-22-9-18-21-14(22)11(4)19-15-17-7-6-13(20-15)23-12(10(2)3)8-25-16(23)24/h6-7,9-12H,5,8H2,1-4H3,(H,17,19,20)/t11?,12-/m1/s1
InChIKeyYFRHNXXKSGZALT-PIJUOVFKSA-N
MW345.41 g/mol
LogP2.24
Rot. Bonds6

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

(4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489835) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is (4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489835
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name(4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCn1cnnc1C(C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1
InChIInChI=1S/C16H23N7O2/c1-5-22-9-18-21-14(22)11(4)19-15-17-7-6-13(20-15)23-12(10(2)3)8-25-16(23)24/h6-7,9-12H,5,8H2,1-4H3,(H,17,19,20)/t11?,12-/m1/s1
InChIKeyYFRHNXXKSGZALT-PIJUOVFKSA-N
XLogP2.24
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.24
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-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489835) is (4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCn1cnnc1C(C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1.
What is the InChIKey of (4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is YFRHNXXKSGZALT-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-5-22-9-18-21-14(22)11(4)19-15-17-7-6-13(20-15)23-12(10(2)3)8-25-16(23)24/h6-7,9-12H,5,8H2,1-4H3,(H,17,19,20)/t11?,12-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 345.41 g/mol, XLogP of 2.24, 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-(4-ethyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).