6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione

C22H19N7O4 — CID 87725065

IUPAC6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
SMILESCn1cc(/C=C/c2c([N+](=O)[O-])c(=O)n(Cc3ccncc3)c(=O)n2Cc2ccncc2)cn1
InChIInChI=1S/C22H19N7O4/c1-26-13-18(12-25-26)2-3-19-20(29(32)33)21(30)28(15-17-6-10-24-11-7-17)22(31)27(19)14-16-4-8-23-9-5-16/h2-13H,14-15H2,1H3/b3-2+
InChIKeyINHBAQPAUYYYCU-NSCUHMNNSA-N
MW445.44 g/mol
LogP1.71
Rot. Bonds7

About 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione

6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione (PubChem CID 87725065) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
PubChem CID87725065
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
SMILESCn1cc(/C=C/c2c([N+](=O)[O-])c(=O)n(Cc3ccncc3)c(=O)n2Cc2ccncc2)cn1
InChIInChI=1S/C22H19N7O4/c1-26-13-18(12-25-26)2-3-19-20(29(32)33)21(30)28(15-17-6-10-24-11-7-17)22(31)27(19)14-16-4-8-23-9-5-16/h2-13H,14-15H2,1H3/b3-2+
InChIKeyINHBAQPAUYYYCU-NSCUHMNNSA-N
XLogP1.71
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725109
1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 91333991
6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 90808576
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
3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 91518337
1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 87725586
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87729364
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 173146752
3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87725576
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91537824
3-ethyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-1-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
CID 173146031
3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87739191

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione (CID 87725065) is 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione is Cn1cc(/C=C/c2c([N+](=O)[O-])c(=O)n(Cc3ccncc3)c(=O)n2Cc2ccncc2)cn1.
What is the InChIKey of 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is INHBAQPAUYYYCU-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H19N7O4/c1-26-13-18(12-25-26)2-3-19-20(29(32)33)21(30)28(15-17-6-10-24-11-7-17)22(31)27(19)14-16-4-8-23-9-5-16/h2-13H,14-15H2,1H3/b3-2+.
What are the key properties of 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 445.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 87725065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).