7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide

C18H23N4O4+ — CID 74782539

IUPAC7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCCCC[N+]1=C2C(C=C1C(=O)NCc1ccco1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H22N4O4/c1-4-5-8-22-14(15(23)19-11-12-7-6-9-26-12)10-13-16(22)20(2)18(25)21(3)17(13)24/h6-7,9-10,13H,4-5,8,11H2,1-3H3/p+1
InChIKeyFIUPIASVCHHMIB-UHFFFAOYSA-O
MW359.41 g/mol
LogP1.14
Rot. Bonds6

About 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide

7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (PubChem CID 74782539) has the molecular formula C18H23N4O4+ and a molecular weight of 359.41 g/mol. Its IUPAC name is 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.

Molecular Properties

Compound Name7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
PubChem CID74782539
Molecular FormulaC18H23N4O4+
Molecular Weight359.41 g/mol
Exact Mass359.17
IUPAC Name7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCCCC[N+]1=C2C(C=C1C(=O)NCc1ccco1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H22N4O4/c1-4-5-8-22-14(15(23)19-11-12-7-6-9-26-12)10-13-16(22)20(2)18(25)21(3)17(13)24/h6-7,9-10,13H,4-5,8,11H2,1-3H3/p+1
InChIKeyFIUPIASVCHHMIB-UHFFFAOYSA-O
XLogP1.14
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,7-bis(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
CID 74782434
N-(furan-2-ylmethyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70669405
N-butyl-N'-(furan-2-ylmethyl)butanediamide
CID 3970511
1-butyl-N-(furan-2-ylmethyl)-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54680132
5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623698
1-N-(furan-2-ylmethyl)-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109134849
N-(furan-2-ylmethyl)-2-propoxybenzamide
CID 4947937
N-(furan-2-ylmethyl)-2-(heptanoylamino)benzamide
CID 36859009
N-(furan-2-ylmethyl)-4-heptoxybenzamide
CID 3131904
N-(furan-2-ylmethyl)acetamide
CID 2394850
2-(furan-2-ylmethylamino)-N-pentylacetamide
CID 108996263
hexyl N-(furan-2-ylmethyl)carbamate
CID 67843167

Frequently Asked Questions

What is the IUPAC name of 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The IUPAC name of 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (CID 74782539) is 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.
What is the SMILES notation for 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The canonical SMILES for 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is CCCC[N+]1=C2C(C=C1C(=O)NCc1ccco1)C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The InChIKey is FIUPIASVCHHMIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O4/c1-4-5-8-22-14(15(23)19-11-12-7-6-9-26-12)10-13-16(22)20(2)18(25)21(3)17(13)24/h6-7,9-10,13H,4-5,8,11H2,1-3H3/p+1.
What are the key properties of 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is sourced from PubChem (CID 74782539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).