1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione

C21H21N2O3+ — CID 78457710

IUPAC1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione
SMILESCc1cccc(C[N+]2=C3c4ccccc4OC3C(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C21H21N2O3/c1-13(2)23-20(24)19-18(16-9-4-5-10-17(16)26-19)22(21(23)25)12-15-8-6-7-14(3)11-15/h4-11,13,19H,12H2,1-3H3/q+1
InChIKeyOJCOFTHQSFTDMB-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.13
Rot. Bonds3

About 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione

1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione (PubChem CID 78457710) has the molecular formula C21H21N2O3+ and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione
PubChem CID78457710
Molecular FormulaC21H21N2O3+
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione
SMILESCc1cccc(C[N+]2=C3c4ccccc4OC3C(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C21H21N2O3/c1-13(2)23-20(24)19-18(16-9-4-5-10-17(16)26-19)22(21(23)25)12-15-8-6-7-14(3)11-15/h4-11,13,19H,12H2,1-3H3/q+1
InChIKeyOJCOFTHQSFTDMB-UHFFFAOYSA-N
XLogP3.13
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione (CID 78457710) is 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione is Cc1cccc(C[N+]2=C3c4ccccc4OC3C(=O)N(C(C)C)C2=O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is OJCOFTHQSFTDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O3/c1-13(2)23-20(24)19-18(16-9-4-5-10-17(16)26-19)22(21(23)25)12-15-8-6-7-14(3)11-15/h4-11,13,19H,12H2,1-3H3/q+1.
What are the key properties of 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione?
1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 349.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 78457710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).