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

C13H21ClN6O — CID 106322432

IUPAC1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCCCNc1nc(Cl)nc(N2CCC(C)(C(=O)NC)C2)n1
InChIInChI=1S/C13H21ClN6O/c1-4-6-16-11-17-10(14)18-12(19-11)20-7-5-13(2,8-20)9(21)15-3/h4-8H2,1-3H3,(H,15,21)(H,16,17,18,19)
InChIKeyQAKNWXWTWHDLBL-UHFFFAOYSA-N
MW312.81 g/mol
LogP1.31
Rot. Bonds5

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

1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106322432) has the molecular formula C13H21ClN6O and a molecular weight of 312.81 g/mol. Its IUPAC name is 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106322432
Molecular FormulaC13H21ClN6O
Molecular Weight312.81 g/mol
Exact Mass312.15
IUPAC Name1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCCCNc1nc(Cl)nc(N2CCC(C)(C(=O)NC)C2)n1
InChIInChI=1S/C13H21ClN6O/c1-4-6-16-11-17-10(14)18-12(19-11)20-7-5-13(2,8-20)9(21)15-3/h4-8H2,1-3H3,(H,15,21)(H,16,17,18,19)
InChIKeyQAKNWXWTWHDLBL-UHFFFAOYSA-N
XLogP1.31
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106322432) is 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide is CCCNc1nc(Cl)nc(N2CCC(C)(C(=O)NC)C2)n1.
What is the InChIKey of 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is QAKNWXWTWHDLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN6O/c1-4-6-16-11-17-10(14)18-12(19-11)20-7-5-13(2,8-20)9(21)15-3/h4-8H2,1-3H3,(H,15,21)(H,16,17,18,19).
What are the key properties of 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 312.81 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106322432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).