N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide

C19H23N9O — CID 121137964

IUPACN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide
SMILESCN(C)c1nc(CNC(=O)c2cnn(-c3ccccc3)n2)nc(N2CCCC2)n1
InChIInChI=1S/C19H23N9O/c1-26(2)18-22-16(23-19(24-18)27-10-6-7-11-27)13-20-17(29)15-12-21-28(25-15)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,20,29)
InChIKeyHIHDZIOWMAVKPX-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.05
Rot. Bonds6

About N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide

N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide (PubChem CID 121137964) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide
PubChem CID121137964
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide
SMILESCN(C)c1nc(CNC(=O)c2cnn(-c3ccccc3)n2)nc(N2CCCC2)n1
InChIInChI=1S/C19H23N9O/c1-26(2)18-22-16(23-19(24-18)27-10-6-7-11-27)13-20-17(29)15-12-21-28(25-15)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,20,29)
InChIKeyHIHDZIOWMAVKPX-UHFFFAOYSA-N
XLogP1.05
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide (CID 121137964) is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide is CN(C)c1nc(CNC(=O)c2cnn(-c3ccccc3)n2)nc(N2CCCC2)n1.
What is the InChIKey of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is HIHDZIOWMAVKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O/c1-26(2)18-22-16(23-19(24-18)27-10-6-7-11-27)13-20-17(29)15-12-21-28(25-15)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11,13H2,1-2H3,(H,20,29).
What are the key properties of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide?
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 121137964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).