1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

C18H25N5O4 — CID 87725405

IUPAC1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCC(C)Cn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C18H25N5O4/c1-12(2)9-21-15(7-6-14-8-19-20(5)11-14)16(23(26)27)17(24)22(18(21)25)10-13(3)4/h6-8,11-13H,9-10H2,1-5H3/b7-6+
InChIKeyCJYONDMJPWRHRD-VOTSOKGWSA-N
MW375.43 g/mol
LogP2.13
Rot. Bonds7

About 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione

1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725405) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725405
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCC(C)Cn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C18H25N5O4/c1-12(2)9-21-15(7-6-14-8-19-20(5)11-14)16(23(26)27)17(24)22(18(21)25)10-13(3)4/h6-8,11-13H,9-10H2,1-5H3/b7-6+
InChIKeyCJYONDMJPWRHRD-VOTSOKGWSA-N
XLogP2.13
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(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
1,3-Diethyl-6-(1-methylpyrazol-4-yl)-5-nitropyrimidine-2,4-dione
CID 87739251

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725405) is 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is CC(C)Cn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CC(C)C)c1=O.
What is the InChIKey of 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is CJYONDMJPWRHRD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-12(2)9-21-15(7-6-14-8-19-20(5)11-14)16(23(26)27)17(24)22(18(21)25)10-13(3)4/h6-8,11-13H,9-10H2,1-5H3/b7-6+.
What are the key properties of 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 375.43 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).