6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C30H33N5O3 — CID 67019779

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1nccn1-c1ncc(-c2ccc([C@H](C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C30H33N5O3/c1-21(34-16-14-30(38-28(34)36,20-29(3,4)37)26-8-6-5-7-9-26)23-10-12-24(13-11-23)25-18-32-27(33-19-25)35-17-15-31-22(35)2/h5-13,15,17-19,21,37H,14,16,20H2,1-4H3/t21-,30?/m0/s1
InChIKeyQDSZFJPIJWZJPM-UHWFRNQFSA-N
MW511.63 g/mol
LogP5.60
Rot. Bonds7

About 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 67019779) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID67019779
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1nccn1-c1ncc(-c2ccc([C@H](C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C30H33N5O3/c1-21(34-16-14-30(38-28(34)36,20-29(3,4)37)26-8-6-5-7-9-26)23-10-12-24(13-11-23)25-18-32-27(33-19-25)35-17-15-31-22(35)2/h5-13,15,17-19,21,37H,14,16,20H2,1-4H3/t21-,30?/m0/s1
InChIKeyQDSZFJPIJWZJPM-UHWFRNQFSA-N
XLogP5.60
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-5-[4-[(1S)-1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyrimidine-2-carboxamide
CID 67019743
(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 122512628
(6S)-3-[(1S)-1-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 42605498
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 67019786
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601031
(6S)-3-[(1S)-1-[4-(2-ethoxy-6-methyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 42605830
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66856543
(6S)-3-[(1S)-1-[4-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 122512626
(6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 70652132
(6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 70651847
6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
CID 67446432
6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxamide
CID 90984725

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 67019779) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is Cc1nccn1-c1ncc(-c2ccc([C@H](C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is QDSZFJPIJWZJPM-UHWFRNQFSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-21(34-16-14-30(38-28(34)36,20-29(3,4)37)26-8-6-5-7-9-26)23-10-12-24(13-11-23)25-18-32-27(33-19-25)35-17-15-31-22(35)2/h5-13,15,17-19,21,37H,14,16,20H2,1-4H3/t21-,30?/m0/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 511.63 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 67019779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).