ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide

C16H21IN6O2 — CID 120605829

IUPACethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide
SMILESCCOC(=O)c1nc(-c2cccc(CNC3=NCCCN3)c2)n[nH]1.I
InChIInChI=1S/C16H20N6O2.HI/c1-2-24-15(23)14-20-13(21-22-14)12-6-3-5-11(9-12)10-19-16-17-7-4-8-18-16;/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyNIGIVEOTHRZEBA-UHFFFAOYSA-N
MW456.29 g/mol
LogP1.71
Rot. Bonds5

About ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide

ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide (PubChem CID 120605829) has the molecular formula C16H21IN6O2 and a molecular weight of 456.29 g/mol. Its IUPAC name is ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide
PubChem CID120605829
Molecular FormulaC16H21IN6O2
Molecular Weight456.29 g/mol
Exact Mass456.08
IUPAC Nameethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide
SMILESCCOC(=O)c1nc(-c2cccc(CNC3=NCCCN3)c2)n[nH]1.I
InChIInChI=1S/C16H20N6O2.HI/c1-2-24-15(23)14-20-13(21-22-14)12-6-3-5-11(9-12)10-19-16-17-7-4-8-18-16;/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,17,18,19)(H,20,21,22);1H
InChIKeyNIGIVEOTHRZEBA-UHFFFAOYSA-N
XLogP1.71
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide?
The IUPAC name of ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide (CID 120605829) is ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide?
The canonical SMILES for ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide is CCOC(=O)c1nc(-c2cccc(CNC3=NCCCN3)c2)n[nH]1.I.
What is the InChIKey of ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide?
The InChIKey is NIGIVEOTHRZEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.HI/c1-2-24-15(23)14-20-13(21-22-14)12-6-3-5-11(9-12)10-19-16-17-7-4-8-18-16;/h3,5-6,9H,2,4,7-8,10H2,1H3,(H2,17,18,19)(H,20,21,22);1H.
What are the key properties of ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide?
ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide has a molecular weight of 456.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate;hydroiodide is sourced from PubChem (CID 120605829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).