ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

C17H22N6O2 — CID 122095711

IUPACethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC3=NCCCN3C)c2)n[nH]1
InChIInChI=1S/C17H22N6O2/c1-3-25-16(24)15-20-14(21-22-15)13-7-4-6-12(10-13)11-19-17-18-8-5-9-23(17)2/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyNPGNXTXBVJAUDE-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.43
Rot. Bonds5

About ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 122095711) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID122095711
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Nameethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC3=NCCCN3C)c2)n[nH]1
InChIInChI=1S/C17H22N6O2/c1-3-25-16(24)15-20-14(21-22-15)13-7-4-6-12(10-13)11-19-17-18-8-5-9-23(17)2/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyNPGNXTXBVJAUDE-UHFFFAOYSA-N
XLogP1.43
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 122095711) is ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC3=NCCCN3C)c2)n[nH]1.
What is the InChIKey of ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is NPGNXTXBVJAUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-25-16(24)15-20-14(21-22-15)13-7-4-6-12(10-13)11-19-17-18-8-5-9-23(17)2/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,19)(H,20,21,22).
What are the key properties of ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 122095711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).