1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione

C23H19F3N4O4 — CID 10344734

IUPAC1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione
SMILESCn1c(/C=C/c2ccc(/C=N/Cc3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C23H19F3N4O4/c1-28-19(20(30(33)34)21(31)29(2)22(28)32)12-9-15-3-5-16(6-4-15)13-27-14-17-7-10-18(11-8-17)23(24,25)26/h3-13H,14H2,1-2H3/b12-9+,27-13+
InChIKeyRRXRYMXVMCOPNA-FOUIEBFVSA-N
MW472.42 g/mol
LogP3.80
Rot. Bonds6

About 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione

1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione (PubChem CID 10344734) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione
PubChem CID10344734
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione
SMILESCn1c(/C=C/c2ccc(/C=N/Cc3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C23H19F3N4O4/c1-28-19(20(30(33)34)21(31)29(2)22(28)32)12-9-15-3-5-16(6-4-15)13-27-14-17-7-10-18(11-8-17)23(24,25)26/h3-13H,14H2,1-2H3/b12-9+,27-13+
InChIKeyRRXRYMXVMCOPNA-FOUIEBFVSA-N
XLogP3.80
TPSA99.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(dimethylamino)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
CID 1083476
5-nitro-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 90970202
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
1-methyl-3,5-bis[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazole
CID 102170518
N-[[4-(aminomethyl)phenyl]methyl]-N',N'-dipropylbutane-1,4-diamine;N',N'-dipropyl-N-[[4-[[[4-(trifluoromethyl)phenyl]methylideneamino]methyl]phenyl]methyl]butane-1,4-diamine;4-(trifluoromethyl)benzaldehyde
CID 161367322
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 53329765
6-hydroxy-5-[(4-methoxyphenyl)methyliminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4783672
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 7424472
1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]methanimine
CID 10683004
2-[4-[2-[1-methyl-3-(3-morpholin-4-ylpropyl)-5-nitro-2,6-dioxopyrimidin-4-yl]ethenyl]phenoxy]acetic acid
CID 142197131

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione (CID 10344734) is 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione is Cn1c(/C=C/c2ccc(/C=N/Cc3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione?
The InChIKey is RRXRYMXVMCOPNA-FOUIEBFVSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-28-19(20(30(33)34)21(31)29(2)22(28)32)12-9-15-3-5-16(6-4-15)13-27-14-17-7-10-18(11-8-17)23(24,25)26/h3-13H,14H2,1-2H3/b12-9+,27-13+.
What are the key properties of 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione has a molecular weight of 472.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-6-[(E)-2-[4-[[4-(trifluoromethyl)phenyl]methyliminomethyl]phenyl]ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10344734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).