1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid

C21H22N6O3 — CID 135440924

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1cc(C)nc(N2C(=O)CC(C(=O)O)N/C2=N\CCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H22N6O3/c1-12-9-13(2)25-21(24-12)27-18(28)10-17(19(29)30)26-20(27)22-8-7-14-11-23-16-6-4-3-5-15(14)16/h3-6,9,11,17,23H,7-8,10H2,1-2H3,(H,22,26)(H,29,30)
InChIKeyYXNJRZATGSHMFX-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.95
Rot. Bonds5

About 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid

1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid (PubChem CID 135440924) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid
PubChem CID135440924
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid
SMILESCc1cc(C)nc(N2C(=O)CC(C(=O)O)N/C2=N\CCc2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H22N6O3/c1-12-9-13(2)25-21(24-12)27-18(28)10-17(19(29)30)26-20(27)22-8-7-14-11-23-16-6-4-3-5-15(14)16/h3-6,9,11,17,23H,7-8,10H2,1-2H3,(H,22,26)(H,29,30)
InChIKeyYXNJRZATGSHMFX-UHFFFAOYSA-N
XLogP1.95
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid (CID 135440924) is 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid is Cc1cc(C)nc(N2C(=O)CC(C(=O)O)N/C2=N\CCc2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid?
The InChIKey is YXNJRZATGSHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-12-9-13(2)25-21(24-12)27-18(28)10-17(19(29)30)26-20(27)22-8-7-14-11-23-16-6-4-3-5-15(14)16/h3-6,9,11,17,23H,7-8,10H2,1-2H3,(H,22,26)(H,29,30).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid?
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 406.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethylimino]-6-oxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 135440924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).