2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal

C19H17N3O5 — CID 4311775

IUPAC2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal
SMILESCC(C=O)=Cc1ccc(C=C(C)C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O5/c1-12(9-14-4-6-15(7-5-14)10-13(2)11-23)3-8-16-17(22(26)27)18(24)21-19(25)20-16/h3-11H,1-2H3,(H2,20,21,24,25)
InChIKeyYIWUHYGNMHIYAC-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.69
Rot. Bonds6

About 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal

2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal (PubChem CID 4311775) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal
PubChem CID4311775
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal
SMILESCC(C=O)=Cc1ccc(C=C(C)C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O5/c1-12(9-14-4-6-15(7-5-14)10-13(2)11-23)3-8-16-17(22(26)27)18(24)21-19(25)20-16/h3-11H,1-2H3,(H2,20,21,24,25)
InChIKeyYIWUHYGNMHIYAC-UHFFFAOYSA-N
XLogP2.69
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3111770
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
6-[(Z)-2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92945631
6-[2-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3631608
[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate
CID 3664919
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204
5-nitro-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 5344236
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3441193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal?
The IUPAC name of 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal (CID 4311775) is 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal.
What is the SMILES notation for 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal?
The canonical SMILES for 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal is CC(C=O)=Cc1ccc(C=C(C)C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal?
The InChIKey is YIWUHYGNMHIYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-12(9-14-4-6-15(7-5-14)10-13(2)11-23)3-8-16-17(22(26)27)18(24)21-19(25)20-16/h3-11H,1-2H3,(H2,20,21,24,25).
What are the key properties of 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal?
2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal has a molecular weight of 367.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-methyl-4-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)buta-1,3-dienyl]phenyl]prop-2-enal is sourced from PubChem (CID 4311775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).