2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride

C15H25Cl2N7O2 — CID 154921618

IUPAC2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride
SMILESCc1nc([C@@H](N)C(C)C)n(CC(=O)NCc2cc(=O)[nH]c(C)n2)n1.Cl.Cl
InChIInChI=1S/C15H23N7O2.2ClH/c1-8(2)14(16)15-20-10(4)21-22(15)7-13(24)17-6-11-5-12(23)19-9(3)18-11;;/h5,8,14H,6-7,16H2,1-4H3,(H,17,24)(H,18,19,23);2*1H/t14-;;/m0../s1
InChIKeyCRARLYJHVSSIEM-UTLKBRERSA-N
MW406.32 g/mol
LogP0.79
Rot. Bonds6

About 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride

2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride (PubChem CID 154921618) has the molecular formula C15H25Cl2N7O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride
PubChem CID154921618
Molecular FormulaC15H25Cl2N7O2
Molecular Weight406.32 g/mol
Exact Mass405.14
IUPAC Name2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride
SMILESCc1nc([C@@H](N)C(C)C)n(CC(=O)NCc2cc(=O)[nH]c(C)n2)n1.Cl.Cl
InChIInChI=1S/C15H23N7O2.2ClH/c1-8(2)14(16)15-20-10(4)21-22(15)7-13(24)17-6-11-5-12(23)19-9(3)18-11;;/h5,8,14H,6-7,16H2,1-4H3,(H,17,24)(H,18,19,23);2*1H/t14-;;/m0../s1
InChIKeyCRARLYJHVSSIEM-UTLKBRERSA-N
XLogP0.79
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride?
The IUPAC name of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride (CID 154921618) is 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride is Cc1nc([C@@H](N)C(C)C)n(CC(=O)NCc2cc(=O)[nH]c(C)n2)n1.Cl.Cl.
What is the InChIKey of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride?
The InChIKey is CRARLYJHVSSIEM-UTLKBRERSA-N. The full InChI is InChI=1S/C15H23N7O2.2ClH/c1-8(2)14(16)15-20-10(4)21-22(15)7-13(24)17-6-11-5-12(23)19-9(3)18-11;;/h5,8,14H,6-7,16H2,1-4H3,(H,17,24)(H,18,19,23);2*1H/t14-;;/m0../s1.
What are the key properties of 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride?
2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride has a molecular weight of 406.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-amino-2-methylpropyl]-3-methyl-1,2,4-triazol-1-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide;dihydrochloride is sourced from PubChem (CID 154921618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).