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

C17H22IN5O2 — CID 120655362

IUPACethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccn(-c2cccc(CNC3=NCCCN3)c2)n1.I
InChIInChI=1S/C17H21N5O2.HI/c1-2-24-16(23)15-7-10-22(21-15)14-6-3-5-13(11-14)12-20-17-18-8-4-9-19-17;/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H2,18,19,20);1H
InChIKeyDDHYBKCIZLKBJL-UHFFFAOYSA-N
MW455.30 g/mol
LogP2.11
Rot. Bonds5

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

ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide (PubChem CID 120655362) has the molecular formula C17H22IN5O2 and a molecular weight of 455.30 g/mol. Its IUPAC name is ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide
PubChem CID120655362
Molecular FormulaC17H22IN5O2
Molecular Weight455.30 g/mol
Exact Mass455.08
IUPAC Nameethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide
SMILESCCOC(=O)c1ccn(-c2cccc(CNC3=NCCCN3)c2)n1.I
InChIInChI=1S/C17H21N5O2.HI/c1-2-24-16(23)15-7-10-22(21-15)14-6-3-5-13(11-14)12-20-17-18-8-4-9-19-17;/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H2,18,19,20);1H
InChIKeyDDHYBKCIZLKBJL-UHFFFAOYSA-N
XLogP2.11
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]phenyl]pyrazole-3-carboxylate
CID 120972587
N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111425029
N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110917931
N-[[3-(diethylaminomethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916261
methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
CID 110930085
N-[(3-chlorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913998
ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 55742788
N-[(4-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110916115
2-ethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110935572
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110914967
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015339
N-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110935266

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide (CID 120655362) is ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide is CCOC(=O)c1ccn(-c2cccc(CNC3=NCCCN3)c2)n1.I.
What is the InChIKey of ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide?
The InChIKey is DDHYBKCIZLKBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.HI/c1-2-24-16(23)15-7-10-22(21-15)14-6-3-5-13(11-14)12-20-17-18-8-4-9-19-17;/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H2,18,19,20);1H.
What are the key properties of ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide?
ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide has a molecular weight of 455.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide is sourced from PubChem (CID 120655362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).