1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide

C12H18ClN5O2 — CID 106321034

IUPAC1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCCOc1nc(Cl)nc(N2CCC(C)(C(=O)NC)C2)n1
InChIInChI=1S/C12H18ClN5O2/c1-4-20-11-16-9(13)15-10(17-11)18-6-5-12(2,7-18)8(19)14-3/h4-7H2,1-3H3,(H,14,19)
InChIKeyXJFXCGICANYSNR-UHFFFAOYSA-N
MW299.76 g/mol
LogP0.89
Rot. Bonds4

About 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106321034) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106321034
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCCOc1nc(Cl)nc(N2CCC(C)(C(=O)NC)C2)n1
InChIInChI=1S/C12H18ClN5O2/c1-4-20-11-16-9(13)15-10(17-11)18-6-5-12(2,7-18)8(19)14-3/h4-7H2,1-3H3,(H,14,19)
InChIKeyXJFXCGICANYSNR-UHFFFAOYSA-N
XLogP0.89
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106321034) is 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide is CCOc1nc(Cl)nc(N2CCC(C)(C(=O)NC)C2)n1.
What is the InChIKey of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is XJFXCGICANYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-4-20-11-16-9(13)15-10(17-11)18-6-5-12(2,7-18)8(19)14-3/h4-7H2,1-3H3,(H,14,19).
What are the key properties of 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106321034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).