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

C14H21N9O — CID 122254301

IUPACN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide
SMILESCN(C)c1nc(CNC(=O)c2cn(C)nn2)nc(N2CCCC2)n1
InChIInChI=1S/C14H21N9O/c1-21(2)13-16-11(17-14(18-13)23-6-4-5-7-23)8-15-12(24)10-9-22(3)20-19-10/h9H,4-8H2,1-3H3,(H,15,24)
InChIKeyBHFWUDNJUZAYGU-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.40
Rot. Bonds5

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

N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide (PubChem CID 122254301) has the molecular formula C14H21N9O and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide
PubChem CID122254301
Molecular FormulaC14H21N9O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC NameN-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide
SMILESCN(C)c1nc(CNC(=O)c2cn(C)nn2)nc(N2CCCC2)n1
InChIInChI=1S/C14H21N9O/c1-21(2)13-16-11(17-14(18-13)23-6-4-5-7-23)8-15-12(24)10-9-22(3)20-19-10/h9H,4-8H2,1-3H3,(H,15,24)
InChIKeyBHFWUDNJUZAYGU-UHFFFAOYSA-N
XLogP-0.40
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.40
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]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide (CID 122254301) is N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide is CN(C)c1nc(CNC(=O)c2cn(C)nn2)nc(N2CCCC2)n1.
What is the InChIKey of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide?
The InChIKey is BHFWUDNJUZAYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N9O/c1-21(2)13-16-11(17-14(18-13)23-6-4-5-7-23)8-15-12(24)10-9-22(3)20-19-10/h9H,4-8H2,1-3H3,(H,15,24).
What are the key properties of N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide?
N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-1-methyltriazole-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of -0.40, 5 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]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 122254301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).