methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide

C14H20IN3O3 — CID 110930085

IUPACmethyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
SMILESCOC(=O)c1cc(CNC2=NCCCN2)ccc1OC.I
InChIInChI=1S/C14H19N3O3.HI/c1-19-12-5-4-10(8-11(12)13(18)20-2)9-17-14-15-6-3-7-16-14;/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyRDXJEPQJYBFSQZ-UHFFFAOYSA-N
MW405.24 g/mol
LogP1.54
Rot. Bonds4

About methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide

methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide (PubChem CID 110930085) has the molecular formula C14H20IN3O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
PubChem CID110930085
Molecular FormulaC14H20IN3O3
Molecular Weight405.24 g/mol
Exact Mass405.05
IUPAC Namemethyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
SMILESCOC(=O)c1cc(CNC2=NCCCN2)ccc1OC.I
InChIInChI=1S/C14H19N3O3.HI/c1-19-12-5-4-10(8-11(12)13(18)20-2)9-17-14-15-6-3-7-16-14;/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,16,17);1H
InChIKeyRDXJEPQJYBFSQZ-UHFFFAOYSA-N
XLogP1.54
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500
2-[2-methoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenoxy]acetamide;hydroiodide
CID 119113056
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112672
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
2-ethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110935572
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
1-[(3,4-dimethoxyphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazine
CID 3044563
N-methyl-3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide;hydroiodide
CID 110918662
N-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112774
3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
CID 119112709

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide?
The IUPAC name of methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide (CID 110930085) is methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide is COC(=O)c1cc(CNC2=NCCCN2)ccc1OC.I.
What is the InChIKey of methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide?
The InChIKey is RDXJEPQJYBFSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.HI/c1-19-12-5-4-10(8-11(12)13(18)20-2)9-17-14-15-6-3-7-16-14;/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide?
methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide has a molecular weight of 405.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide is sourced from PubChem (CID 110930085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).