5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C29H41N3O4 — CID 91055240

IUPAC5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCN1C(=C=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)OCC1(C)C
InChIInChI=1S/C29H41N3O4/c1-4-5-6-7-8-9-10-11-12-16-21-31-25(36-22-29(31,2)3)20-19-24-26(33)30-28(35)32(27(24)34)23-17-14-13-15-18-23/h13-15,17-19,34H,4-12,16,21-22H2,1-3H3,(H,30,33,35)
InChIKeyDCOHXPWHABFVQC-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.72
Rot. Bonds13

About 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 91055240) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID91055240
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCN1C(=C=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)OCC1(C)C
InChIInChI=1S/C29H41N3O4/c1-4-5-6-7-8-9-10-11-12-16-21-31-25(36-22-29(31,2)3)20-19-24-26(33)30-28(35)32(27(24)34)23-17-14-13-15-18-23/h13-15,17-19,34H,4-12,16,21-22H2,1-3H3,(H,30,33,35)
InChIKeyDCOHXPWHABFVQC-UHFFFAOYSA-N
XLogP5.72
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 91055240) is 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is CCCCCCCCCCCCN1C(=C=Cc2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)OCC1(C)C.
What is the InChIKey of 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is DCOHXPWHABFVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-4-5-6-7-8-9-10-11-12-16-21-31-25(36-22-29(31,2)3)20-19-24-26(33)30-28(35)32(27(24)34)23-17-14-13-15-18-23/h13-15,17-19,34H,4-12,16,21-22H2,1-3H3,(H,30,33,35).
What are the key properties of 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 495.66 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 91055240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).