5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

C22H21N3O4 — CID 4919624

IUPAC5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C(C)=N/c3ccc4c(c3)CCC4)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-13(23-16-7-6-14-4-3-5-15(14)12-16)19-20(26)24-22(28)25(21(19)27)17-8-10-18(29-2)11-9-17/h6-12,27H,3-5H2,1-2H3,(H,24,26,28)/b23-13+
InChIKeyRINWEAVQPXZRQL-YDZHTSKRSA-N
MW391.43 g/mol
LogP2.87
Rot. Bonds4

About 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione

5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 4919624) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
PubChem CID4919624
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(O)c(/C(C)=N/c3ccc4c(c3)CCC4)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-13(23-16-7-6-14-4-3-5-15(14)12-16)19-20(26)24-22(28)25(21(19)27)17-8-10-18(29-2)11-9-17/h6-12,27H,3-5H2,1-2H3,(H,24,26,28)/b23-13+
InChIKeyRINWEAVQPXZRQL-YDZHTSKRSA-N
XLogP2.87
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione (CID 4919624) is 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is COc1ccc(-n2c(O)c(/C(C)=N/c3ccc4c(c3)CCC4)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is RINWEAVQPXZRQL-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13(23-16-7-6-14-4-3-5-15(14)12-16)19-20(26)24-22(28)25(21(19)27)17-8-10-18(29-2)11-9-17/h6-12,27H,3-5H2,1-2H3,(H,24,26,28)/b23-13+.
What are the key properties of 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione?
5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 391.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2,3-dihydro-1H-inden-5-yl)-C-methylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4919624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).