(4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one

C26H30N4O3 — CID 127054015

IUPAC(4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(=C3C=C(C4=NCCCN4)C=NC3=O)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-26(2)22(18-7-4-3-5-8-18)30(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-29-24(21)31)23-27-13-6-14-28-23/h3-5,7-8,15-16,20,22H,6,9-14H2,1-2H3,(H,27,28)/b21-17-/t20?,22-/m0/s1
InChIKeyVDXHCGOYNOXYMY-HTYDESNXSA-N
MW446.55 g/mol
LogP4.13
Rot. Bonds3

About (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 127054015) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID127054015
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(=C3C=C(C4=NCCCN4)C=NC3=O)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-26(2)22(18-7-4-3-5-8-18)30(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-29-24(21)31)23-27-13-6-14-28-23/h3-5,7-8,15-16,20,22H,6,9-14H2,1-2H3,(H,27,28)/b21-17-/t20?,22-/m0/s1
InChIKeyVDXHCGOYNOXYMY-HTYDESNXSA-N
XLogP4.13
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one (CID 127054015) is (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C2CCC(=C3C=C(C4=NCCCN4)C=NC3=O)CC2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is VDXHCGOYNOXYMY-HTYDESNXSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2)22(18-7-4-3-5-8-18)30(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-29-24(21)31)23-27-13-6-14-28-23/h3-5,7-8,15-16,20,22H,6,9-14H2,1-2H3,(H,27,28)/b21-17-/t20?,22-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 446.55 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-[4-[2-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinylidene]cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 127054015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).