7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide

C24H23N4O4+ — CID 74782480

IUPAC7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCN1C(=O)C2C=C(C(=O)NCC(=O)c3ccccc3)[N+](Cc3ccccc3)=C2N(C)C1=O
InChIInChI=1S/C24H22N4O4/c1-26-22-18(23(31)27(2)24(26)32)13-19(28(22)15-16-9-5-3-6-10-16)21(30)25-14-20(29)17-11-7-4-8-12-17/h3-13,18H,14-15H2,1-2H3/p+1
InChIKeyDMPDVDLTHNSUIB-UHFFFAOYSA-O
MW431.47 g/mol
LogP1.63
Rot. Bonds6

About 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide

7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (PubChem CID 74782480) has the molecular formula C24H23N4O4+ and a molecular weight of 431.47 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
PubChem CID74782480
Molecular FormulaC24H23N4O4+
Molecular Weight431.47 g/mol
Exact Mass431.17
IUPAC Name7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide
SMILESCN1C(=O)C2C=C(C(=O)NCC(=O)c3ccccc3)[N+](Cc3ccccc3)=C2N(C)C1=O
InChIInChI=1S/C24H22N4O4/c1-26-22-18(23(31)27(2)24(26)32)13-19(28(22)15-16-9-5-3-6-10-16)21(30)25-14-20(29)17-11-7-4-8-12-17/h3-13,18H,14-15H2,1-2H3/p+1
InChIKeyDMPDVDLTHNSUIB-UHFFFAOYSA-O
XLogP1.63
TPSA89.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The IUPAC name of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide (CID 74782480) is 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The canonical SMILES for 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is CN1C(=O)C2C=C(C(=O)NCC(=O)c3ccccc3)[N+](Cc3ccccc3)=C2N(C)C1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
The InChIKey is DMPDVDLTHNSUIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N4O4/c1-26-22-18(23(31)27(2)24(26)32)13-19(28(22)15-16-9-5-3-6-10-16)21(30)25-14-20(29)17-11-7-4-8-12-17/h3-13,18H,14-15H2,1-2H3/p+1.
What are the key properties of 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide?
7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-2,4-dioxo-N-phenacyl-4aH-pyrrolo[2,3-d]pyrimidin-7-ium-6-carboxamide is sourced from PubChem (CID 74782480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).