N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C14H22IN3O3 — CID 110914310

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCOc1cc(OC)c(OC)cc1CNC1=NCCCN1.I
InChIInChI=1S/C14H21N3O3.HI/c1-18-11-8-13(20-3)12(19-2)7-10(11)9-17-14-15-5-4-6-16-14;/h7-8H,4-6,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyWFNLVTULAKRCOW-UHFFFAOYSA-N
MW407.25 g/mol
LogP1.77
Rot. Bonds5

About N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110914310) has the molecular formula C14H22IN3O3 and a molecular weight of 407.25 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110914310
Molecular FormulaC14H22IN3O3
Molecular Weight407.25 g/mol
Exact Mass407.07
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCOc1cc(OC)c(OC)cc1CNC1=NCCCN1.I
InChIInChI=1S/C14H21N3O3.HI/c1-18-11-8-13(20-3)12(19-2)7-10(11)9-17-14-15-5-4-6-16-14;/h7-8H,4-6,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyWFNLVTULAKRCOW-UHFFFAOYSA-N
XLogP1.77
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 51.77
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-[(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
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500
N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112857
N-[(2-methoxy-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914871
2-[2-methoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenoxy]acetamide;hydroiodide
CID 119113056
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
CID 110930085
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110930326
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111105589
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913867

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110914310) is N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is COc1cc(OC)c(OC)cc1CNC1=NCCCN1.I.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is WFNLVTULAKRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.HI/c1-18-11-8-13(20-3)12(19-2)7-10(11)9-17-14-15-5-4-6-16-14;/h7-8H,4-6,9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 407.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110914310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).