3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione

C20H23N5O5 — CID 87739532

IUPAC3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)n(C(C)OC)c1=O
InChIInChI=1S/C20H23N5O5/c1-4-5-11-22-19(26)18(25(28)29)17(24(20(22)27)14(2)30-3)15-12-21-23(13-15)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3
InChIKeyJBMLQKGBQAPARE-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.74
Rot. Bonds8

About 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione

3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione (PubChem CID 87739532) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
PubChem CID87739532
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)n(C(C)OC)c1=O
InChIInChI=1S/C20H23N5O5/c1-4-5-11-22-19(26)18(25(28)29)17(24(20(22)27)14(2)30-3)15-12-21-23(13-15)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3
InChIKeyJBMLQKGBQAPARE-UHFFFAOYSA-N
XLogP2.74
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87740003
5-nitro-1,3-bis(1-phenylethyl)-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione
CID 87738645
3-butyl-1-(2-methoxyethyl)-6-(1-phenylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69181897
3-ethyl-1-(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87739191
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87729364
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 87738536
3-butyl-6-[1-methoxy-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 87742879
4-nitro-1-phenylpyrazole
CID 2755894
4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole
CID 112828258
4-[2,6-di(propan-2-yl)phenyl]-1-phenylpyrazole
CID 134308768
2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
CID 43161930
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione (CID 87739532) is 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione is CCCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)n(C(C)OC)c1=O.
What is the InChIKey of 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
The InChIKey is JBMLQKGBQAPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-4-5-11-22-19(26)18(25(28)29)17(24(20(22)27)14(2)30-3)15-12-21-23(13-15)16-9-7-6-8-10-16/h6-10,12-14H,4-5,11H2,1-3H3.
What are the key properties of 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione?
3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione has a molecular weight of 413.43 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(1-methoxyethyl)-5-nitro-6-(1-phenylpyrazol-4-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 87739532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).