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

C27H31N3O3 — CID 58109240

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C27H31N3O3/c1-19(21-10-12-22(13-11-21)23-16-28-20(2)29-17-23)30-15-14-27(33-25(30)31,18-26(3,4)32)24-8-6-5-7-9-24/h5-13,16-17,19,32H,14-15,18H2,1-4H3/t19-,27-/m0/s1
InChIKeyATODVBDYYQZKSJ-PPHZAIPVSA-N
MW445.56 g/mol
LogP5.41
Rot. Bonds6

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

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58109240) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID58109240
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIInChI=1S/C27H31N3O3/c1-19(21-10-12-22(13-11-21)23-16-28-20(2)29-17-23)30-15-14-27(33-25(30)31,18-26(3,4)32)24-8-6-5-7-9-24/h5-13,16-17,19,32H,14-15,18H2,1-4H3/t19-,27-/m0/s1
InChIKeyATODVBDYYQZKSJ-PPHZAIPVSA-N
XLogP5.41
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 58109240) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is Cc1ncc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is ATODVBDYYQZKSJ-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19(21-10-12-22(13-11-21)23-16-28-20(2)29-17-23)30-15-14-27(33-25(30)31,18-26(3,4)32)24-8-6-5-7-9-24/h5-13,16-17,19,32H,14-15,18H2,1-4H3/t19-,27-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 445.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-methylpyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).