1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione

C12H16N4O4 — CID 3658587

IUPAC1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione
SMILESCn1c(C=CN2CCCC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O4/c1-13-9(5-8-15-6-3-4-7-15)10(16(19)20)11(17)14(2)12(13)18/h5,8H,3-4,6-7H2,1-2H3
InChIKeyBMTQSPHIKNZHCZ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.06
Rot. Bonds3

About 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione

1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione (PubChem CID 3658587) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione
PubChem CID3658587
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione
SMILESCn1c(C=CN2CCCC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O4/c1-13-9(5-8-15-6-3-4-7-15)10(16(19)20)11(17)14(2)12(13)18/h5,8H,3-4,6-7H2,1-2H3
InChIKeyBMTQSPHIKNZHCZ-UHFFFAOYSA-N
XLogP0.06
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5Z)-5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione
CID 60122409
5-(1-Butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione
CID 72655630
6-[(E)-2-(dimethylamino)prop-1-enyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
CID 135043059
1,3-Dimethyl-6-[2-(dimethylamino)vinyl]-5-nitrouracil
CID 1083476
6-[(E)-2-(dimethylamino)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione
CID 1083477
3,5-Dinitro-1-[1-(2-oxo-1-pyridinyl)ethyl]pyridin-2-one
CID 87770094
3-butyl-6-[(E)-2-(dimethylamino)ethenyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 122527164
1,3-dimethyl-5-nitro-6-[(E)-2-(pyrrolidin-1-yl)ethenyl]pyrimidine-2,4(1H,3H)-dione
CID 5887924
[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]-dimethylazanium
CID 6964602
1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione
CID 7316843
N-(butylcarbamoyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 8985555
6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-3-propyl-1H-pyrimidine-2,4-dione
CID 10107062

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione (CID 3658587) is 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione is Cn1c(C=CN2CCCC2)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione?
The InChIKey is BMTQSPHIKNZHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-13-9(5-8-15-6-3-4-7-15)10(16(19)20)11(17)14(2)12(13)18/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione?
1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione has a molecular weight of 280.28 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-6-(2-pyrrolidin-1-ylethenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3658587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).