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

C16H21N5O6 — CID 87725681

IUPAC1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCOCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O
InChIInChI=1S/C16H21N5O6/c1-18-11-12(10-17-18)4-5-13-14(21(24)25)15(22)20(7-9-27-3)16(23)19(13)6-8-26-2/h4-5,10-11H,6-9H2,1-3H3/b5-4+
InChIKeyGHYYDLBANOQORO-SNAWJCMRSA-N
MW379.37 g/mol
LogP0.11
Rot. Bonds9

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

1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 87725681) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID87725681
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
SMILESCOCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O
InChIInChI=1S/C16H21N5O6/c1-18-11-12(10-17-18)4-5-13-14(21(24)25)15(22)20(7-9-27-3)16(23)19(13)6-8-26-2/h4-5,10-11H,6-9H2,1-3H3/b5-4+
InChIKeyGHYYDLBANOQORO-SNAWJCMRSA-N
XLogP0.11
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione (CID 87725681) is 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is COCCn1c(/C=C/c2cnn(C)c2)c([N+](=O)[O-])c(=O)n(CCOC)c1=O.
What is the InChIKey of 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is GHYYDLBANOQORO-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-18-11-12(10-17-18)4-5-13-14(21(24)25)15(22)20(7-9-27-3)16(23)19(13)6-8-26-2/h4-5,10-11H,6-9H2,1-3H3/b5-4+.
What are the key properties of 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione?
1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 379.37 g/mol, XLogP of 0.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methoxyethyl)-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).