(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C22H28N2O4 — CID 25073305

IUPAC(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(O)c1cc(=O)nc2n1C[C@@H](COc1ccc(C3CCCCC3)cc1)O2
InChIInChI=1S/C22H28N2O4/c1-22(2,26)19-12-20(25)23-21-24(19)13-18(28-21)14-27-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-12,15,18,26H,3-7,13-14H2,1-2H3/t18-/m0/s1
InChIKeyQTCBEINSLCLOID-SFHVURJKSA-N
MW384.48 g/mol
LogP3.36
Rot. Bonds5

About (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 25073305) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID25073305
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(O)c1cc(=O)nc2n1C[C@@H](COc1ccc(C3CCCCC3)cc1)O2
InChIInChI=1S/C22H28N2O4/c1-22(2,26)19-12-20(25)23-21-24(19)13-18(28-21)14-27-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-12,15,18,26H,3-7,13-14H2,1-2H3/t18-/m0/s1
InChIKeyQTCBEINSLCLOID-SFHVURJKSA-N
XLogP3.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 25073305) is (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CC(C)(O)c1cc(=O)nc2n1C[C@@H](COc1ccc(C3CCCCC3)cc1)O2.
What is the InChIKey of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is QTCBEINSLCLOID-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(2,26)19-12-20(25)23-21-24(19)13-18(28-21)14-27-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-12,15,18,26H,3-7,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 384.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25073305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).