1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione

C23H23N3O5 — CID 67066440

IUPAC1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(C=Cc2ccc([N+](=O)[O-])cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H23N3O5/c1-23(2,3)19-14-18(25-12-11-20(27)24-22(25)28)13-16(21(19)31-4)8-5-15-6-9-17(10-7-15)26(29)30/h5-14H,1-4H3,(H,24,27,28)
InChIKeyMYHSNWCXTPDYEA-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.91
Rot. Bonds5

About 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione

1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione (PubChem CID 67066440) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione
PubChem CID67066440
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione
SMILESCOc1c(C=Cc2ccc([N+](=O)[O-])cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H23N3O5/c1-23(2,3)19-14-18(25-12-11-20(27)24-22(25)28)13-16(21(19)31-4)8-5-15-6-9-17(10-7-15)26(29)30/h5-14H,1-4H3,(H,24,27,28)
InChIKeyMYHSNWCXTPDYEA-UHFFFAOYSA-N
XLogP3.91
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione (CID 67066440) is 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione is COc1c(C=Cc2ccc([N+](=O)[O-])cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione?
The InChIKey is MYHSNWCXTPDYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-23(2,3)19-14-18(25-12-11-20(27)24-22(25)28)13-16(21(19)31-4)8-5-15-6-9-17(10-7-15)26(29)30/h5-14H,1-4H3,(H,24,27,28).
What are the key properties of 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione?
1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione has a molecular weight of 421.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67066440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).