N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide

C19H23N7O2 — CID 171349979

IUPACN-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCCc1cn(Cc2cnc(C)nc2N)nn1
InChIInChI=1S/C19H23N7O2/c1-13-22-10-14(18(20)23-13)11-26-12-15(24-25-26)6-5-9-21-19(27)16-7-3-4-8-17(16)28-2/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,21,27)(H2,20,22,23)
InChIKeyFTKVMPMBBLDTQE-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.38
Rot. Bonds8

About N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide

N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide (PubChem CID 171349979) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide
PubChem CID171349979
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC NameN-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCCCc1cn(Cc2cnc(C)nc2N)nn1
InChIInChI=1S/C19H23N7O2/c1-13-22-10-14(18(20)23-13)11-26-12-15(24-25-26)6-5-9-21-19(27)16-7-3-4-8-17(16)28-2/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,21,27)(H2,20,22,23)
InChIKeyFTKVMPMBBLDTQE-UHFFFAOYSA-N
XLogP1.38
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide?
The IUPAC name of N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide (CID 171349979) is N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide?
The canonical SMILES for N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCCc1cn(Cc2cnc(C)nc2N)nn1.
What is the InChIKey of N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide?
The InChIKey is FTKVMPMBBLDTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-13-22-10-14(18(20)23-13)11-26-12-15(24-25-26)6-5-9-21-19(27)16-7-3-4-8-17(16)28-2/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,21,27)(H2,20,22,23).
What are the key properties of N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide?
N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide has a molecular weight of 381.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]propyl]-2-methoxybenzamide is sourced from PubChem (CID 171349979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).