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

C13H20IN3O2S — CID 119148482

IUPACN-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCS(=O)(=O)Cc1ccccc1CNC1=NCCCN1.I
InChIInChI=1S/C13H19N3O2S.HI/c1-19(17,18)10-12-6-3-2-5-11(12)9-16-13-14-7-4-8-15-13;/h2-3,5-6H,4,7-10H2,1H3,(H2,14,15,16);1H
InChIKeyRZSXTOANFDFQQY-UHFFFAOYSA-N
MW409.29 g/mol
LogP1.29
Rot. Bonds4

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

N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 119148482) has the molecular formula C13H20IN3O2S and a molecular weight of 409.29 g/mol. Its IUPAC name is N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID119148482
Molecular FormulaC13H20IN3O2S
Molecular Weight409.29 g/mol
Exact Mass409.03
IUPAC NameN-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCS(=O)(=O)Cc1ccccc1CNC1=NCCCN1.I
InChIInChI=1S/C13H19N3O2S.HI/c1-19(17,18)10-12-6-3-2-5-11(12)9-16-13-14-7-4-8-15-13;/h2-3,5-6H,4,7-10H2,1H3,(H2,14,15,16);1H
InChIKeyRZSXTOANFDFQQY-UHFFFAOYSA-N
XLogP1.29
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(phenylmethoxymethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915521
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917962
N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110928080
N-[(2-methoxy-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914871
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110915673
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112950
N,N-dimethyl-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzenesulfonamide
CID 110917546
N-[(2-bromo-4-fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112951
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
N-[2-(benzenesulfonyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112973
N-[(2-phenylmethoxy-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915826

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 119148482) is N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is CS(=O)(=O)Cc1ccccc1CNC1=NCCCN1.I.
What is the InChIKey of N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is RZSXTOANFDFQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S.HI/c1-19(17,18)10-12-6-3-2-5-11(12)9-16-13-14-7-4-8-15-13;/h2-3,5-6H,4,7-10H2,1H3,(H2,14,15,16);1H.
What are the key properties of N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 409.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methylsulfonylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 119148482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).