1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione

C18H17N3O6 — CID 87724932

IUPAC1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(Cc3ccoc3)c2=O)cc1
InChIInChI=1S/C18H17N3O6/c1-12-16(21(24)25)17(22)20(9-13-3-5-15(26-2)6-4-13)18(23)19(12)10-14-7-8-27-11-14/h3-8,11H,9-10H2,1-2H3
InChIKeyCBGFILJGDMSSPB-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.92
Rot. Bonds6

About 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione

1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 87724932) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
PubChem CID87724932
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(Cc3ccoc3)c2=O)cc1
InChIInChI=1S/C18H17N3O6/c1-12-16(21(24)25)17(22)20(9-13-3-5-15(26-2)6-4-13)18(23)19(12)10-14-7-8-27-11-14/h3-8,11H,9-10H2,1-2H3
InChIKeyCBGFILJGDMSSPB-UHFFFAOYSA-N
XLogP1.92
TPSA109.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.92
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

(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-(furan-2-yl)prop-2-enamide
CID 2463206
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-propylprop-2-enamide
CID 2561039
2-[furan-3-ylmethyl(methyl)amino]-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 56818272
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(furan-2-yl)-N-methylprop-2-enamide
CID 7997467
3-[Fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87729018
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 34053453
6-[[Benzyl(furan-2-ylmethyl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17458794
8-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-isobutyl-3-(4-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133932
3-(4-methoxybenzyl)-5-nitro-6-methyl-1-propyl-2,4(1H,3H)-pyrimidindione
CID 23113309
5-Ethyl-6-(furan-2-yl)-3-hydroxy-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 68025350
3-[(4-Methoxyphenyl)methyl]-1,6-dimethyl-5-nitropyrimidine-2,4-dione
CID 87724923
1-(Cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725546

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione (CID 87724932) is 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione is COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(Cc3ccoc3)c2=O)cc1.
What is the InChIKey of 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is CBGFILJGDMSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-12-16(21(24)25)17(22)20(9-13-3-5-15(26-2)6-4-13)18(23)19(12)10-14-7-8-27-11-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 371.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87724932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).