1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione

C12H16N4O5 — CID 802989

IUPAC1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione
SMILESCn1c(/C=C/N2CCOCC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O5/c1-13-9(3-4-15-5-7-21-8-6-15)10(16(19)20)11(17)14(2)12(13)18/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyOGEWMPWMXBBFAR-ONEGZZNKSA-N
MW296.28 g/mol
LogP-0.70
Rot. Bonds3

About 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione

1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione (PubChem CID 802989) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione
PubChem CID802989
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione
SMILESCn1c(/C=C/N2CCOCC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O5/c1-13-9(3-4-15-5-7-21-8-6-15)10(16(19)20)11(17)14(2)12(13)18/h3-4H,5-8H2,1-2H3/b4-3+
InChIKeyOGEWMPWMXBBFAR-ONEGZZNKSA-N
XLogP-0.70
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.70
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione (CID 802989) is 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione is Cn1c(/C=C/N2CCOCC2)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is OGEWMPWMXBBFAR-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-13-9(3-4-15-5-7-21-8-6-15)10(16(19)20)11(17)14(2)12(13)18/h3-4H,5-8H2,1-2H3/b4-3+.
What are the key properties of 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione?
1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 296.28 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[(E)-2-morpholin-4-ylethenyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 802989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).