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

C17H19ClIN3 — CID 110928080

IUPACN-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESClc1ccc(-c2ccccc2CNC2=NCCCN2)cc1.I
InChIInChI=1S/C17H18ClN3.HI/c18-15-8-6-13(7-9-15)16-5-2-1-4-14(16)12-21-17-19-10-3-11-20-17;/h1-2,4-9H,3,10-12H2,(H2,19,20,21);1H
InChIKeyRRBIZOOJFHDOER-UHFFFAOYSA-N
MW427.72 g/mol
LogP4.06
Rot. Bonds3

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

N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110928080) has the molecular formula C17H19ClIN3 and a molecular weight of 427.72 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110928080
Molecular FormulaC17H19ClIN3
Molecular Weight427.72 g/mol
Exact Mass427.03
IUPAC NameN-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESClc1ccc(-c2ccccc2CNC2=NCCCN2)cc1.I
InChIInChI=1S/C17H18ClN3.HI/c18-15-8-6-13(7-9-15)16-5-2-1-4-14(16)12-21-17-19-10-3-11-20-17;/h1-2,4-9H,3,10-12H2,(H2,19,20,21);1H
InChIKeyRRBIZOOJFHDOER-UHFFFAOYSA-N
XLogP4.06
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913867
N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119148482
N-[(3-chlorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913998
N-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915521
N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120655374
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917962
N-[(2-methoxy-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914871
N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917439
N-(2-naphthalen-1-ylethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915371
N-[(2-phenylmethoxy-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915826
N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111549402
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112950

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110928080) is N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is Clc1ccc(-c2ccccc2CNC2=NCCCN2)cc1.I.
What is the InChIKey of N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is RRBIZOOJFHDOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.HI/c18-15-8-6-13(7-9-15)16-5-2-1-4-14(16)12-21-17-19-10-3-11-20-17;/h1-2,4-9H,3,10-12H2,(H2,19,20,21);1H.
What are the key properties of N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 427.72 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110928080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).