3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione

C15H21N5O5 — CID 87740003

IUPAC3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(C)c2)n(C(C)OC)c1=O
InChIInChI=1S/C15H21N5O5/c1-5-6-7-18-14(21)13(20(23)24)12(11-8-16-17(3)9-11)19(15(18)22)10(2)25-4/h8-10H,5-7H2,1-4H3
InChIKeyVZQCEMSAERJBES-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.28
Rot. Bonds7

About 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione

3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (PubChem CID 87740003) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
PubChem CID87740003
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(C)c2)n(C(C)OC)c1=O
InChIInChI=1S/C15H21N5O5/c1-5-6-7-18-14(21)13(20(23)24)12(11-8-16-17(3)9-11)19(15(18)22)10(2)25-4/h8-10H,5-7H2,1-4H3
InChIKeyVZQCEMSAERJBES-UHFFFAOYSA-N
XLogP1.28
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.28
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

1,3-diethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87724930
1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione
CID 87724959
1,3-dibutyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725100
1-butyl-3-(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725351
1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725405
1,3-bis(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725680
1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725681
3-butyl-1-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725765
3-butyl-1-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725766
3-(1-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 87725923
3-(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 87725924
1,3-Bis(2-methylpropyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87738769

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione (CID 87740003) is 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is CCCCn1c(=O)c([N+](=O)[O-])c(-c2cnn(C)c2)n(C(C)OC)c1=O.
What is the InChIKey of 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
The InChIKey is VZQCEMSAERJBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5/c1-5-6-7-18-14(21)13(20(23)24)12(11-8-16-17(3)9-11)19(15(18)22)10(2)25-4/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione?
3-butyl-1-(1-methoxyethyl)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione has a molecular weight of 351.36 g/mol, XLogP of 1.28, 7 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)-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87740003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).