N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide

C16H25N9O — CID 70755543

IUPACN-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
SMILESCNc1ncc(CN(C)C(=O)c2cn(CCN3CCNCC3)nn2)cn1
InChIInChI=1S/C16H25N9O/c1-17-16-19-9-13(10-20-16)11-23(2)15(26)14-12-25(22-21-14)8-7-24-5-3-18-4-6-24/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19,20)
InChIKeyOVOBYWDWVGWZAY-UHFFFAOYSA-N
MW359.44 g/mol
LogP-0.71
Rot. Bonds7

About N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide

N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide (PubChem CID 70755543) has the molecular formula C16H25N9O and a molecular weight of 359.44 g/mol. Its IUPAC name is N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
PubChem CID70755543
Molecular FormulaC16H25N9O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC NameN-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
SMILESCNc1ncc(CN(C)C(=O)c2cn(CCN3CCNCC3)nn2)cn1
InChIInChI=1S/C16H25N9O/c1-17-16-19-9-13(10-20-16)11-23(2)15(26)14-12-25(22-21-14)8-7-24-5-3-18-4-6-24/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19,20)
InChIKeyOVOBYWDWVGWZAY-UHFFFAOYSA-N
XLogP-0.71
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The IUPAC name of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide (CID 70755543) is N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The canonical SMILES for N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide is CNc1ncc(CN(C)C(=O)c2cn(CCN3CCNCC3)nn2)cn1.
What is the InChIKey of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The InChIKey is OVOBYWDWVGWZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N9O/c1-17-16-19-9-13(10-20-16)11-23(2)15(26)14-12-25(22-21-14)8-7-24-5-3-18-4-6-24/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19,20).
What are the key properties of N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide has a molecular weight of 359.44 g/mol, XLogP of -0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-(methylamino)pyrimidin-5-yl]methyl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 70755543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).