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

C18H28N4O2 — CID 89490067

IUPAC(4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCCCC2)n1
InChIInChI=1S/C18H28N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h9-10,12-15H,4-8,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1
InChIKeyGGAAGJSJNOCFDF-DZGCQCFKSA-N
MW332.45 g/mol
LogP3.84
Rot. Bonds5

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

(4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490067) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490067
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCCCC2)n1
InChIInChI=1S/C18H28N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h9-10,12-15H,4-8,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1
InChIKeyGGAAGJSJNOCFDF-DZGCQCFKSA-N
XLogP3.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490067) is (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCCCC2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GGAAGJSJNOCFDF-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h9-10,12-15H,4-8,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 332.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).