N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide

C16H18N8O — CID 90543955

IUPACN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide
SMILESCN1CCN(c2cc(NC(=O)c3ccc4n[nH]nc4c3)ncn2)CC1
InChIInChI=1S/C16H18N8O/c1-23-4-6-24(7-5-23)15-9-14(17-10-18-15)19-16(25)11-2-3-12-13(8-11)21-22-20-12/h2-3,8-10H,4-7H2,1H3,(H,20,21,22)(H,17,18,19,25)
InChIKeyARVQZFPWJBFKMY-UHFFFAOYSA-N
MW338.38 g/mol
LogP0.75
Rot. Bonds3

About N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide

N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 90543955) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide
PubChem CID90543955
Molecular FormulaC16H18N8O
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide
SMILESCN1CCN(c2cc(NC(=O)c3ccc4n[nH]nc4c3)ncn2)CC1
InChIInChI=1S/C16H18N8O/c1-23-4-6-24(7-5-23)15-9-14(17-10-18-15)19-16(25)11-2-3-12-13(8-11)21-22-20-12/h2-3,8-10H,4-7H2,1H3,(H,20,21,22)(H,17,18,19,25)
InChIKeyARVQZFPWJBFKMY-UHFFFAOYSA-N
XLogP0.75
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
CID 90543897
4-(dimethylsulfamoyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543760
2,4-dimethyl-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543966
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2-carboxamide
CID 90543989
N-(6-piperidin-1-ylpyrimidin-4-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 90544561
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoxaline-6-carboxamide
CID 90545791
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543726
2-methoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543765
2-ethoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543723
5-methyl-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazole-3-carboxamide
CID 90543921
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazine-2-carboxamide
CID 71794816
2-(2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90543826

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide (CID 90543955) is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide is CN1CCN(c2cc(NC(=O)c3ccc4n[nH]nc4c3)ncn2)CC1.
What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is ARVQZFPWJBFKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O/c1-23-4-6-24(7-5-23)15-9-14(17-10-18-15)19-16(25)11-2-3-12-13(8-11)21-22-20-12/h2-3,8-10H,4-7H2,1H3,(H,20,21,22)(H,17,18,19,25).
What are the key properties of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide?
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 338.38 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 90543955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).