N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C16H25IN4S — CID 120513493

IUPACN-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1ccc(CN2CCSCC2CNC2=NCCCN2)cc1
InChIInChI=1S/C16H24N4S.HI/c1-2-5-14(6-3-1)12-20-9-10-21-13-15(20)11-19-16-17-7-4-8-18-16;/h1-3,5-6,15H,4,7-13H2,(H2,17,18,19);1H
InChIKeyCMIOWAHMJDYAJS-UHFFFAOYSA-N
MW432.38 g/mol
LogP2.16
Rot. Bonds4

About N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 120513493) has the molecular formula C16H25IN4S and a molecular weight of 432.38 g/mol. Its IUPAC name is N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID120513493
Molecular FormulaC16H25IN4S
Molecular Weight432.38 g/mol
Exact Mass432.08
IUPAC NameN-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1ccc(CN2CCSCC2CNC2=NCCCN2)cc1
InChIInChI=1S/C16H24N4S.HI/c1-2-5-14(6-3-1)12-20-9-10-21-13-15(20)11-19-16-17-7-4-8-18-16;/h1-3,5-6,15H,4,7-13H2,(H2,17,18,19);1H
InChIKeyCMIOWAHMJDYAJS-UHFFFAOYSA-N
XLogP2.16
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 52.16
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-[(1-benzylpyrrolidin-2-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111337607
N-[(4-benzylthiomorpholin-3-yl)methyl]but-2-ynamide
CID 146083677
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
N-[[(2S)-1-propylpyrrolidin-2-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120967430
N-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111111455
N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
CID 100633586
3-(chloromethyl)-4-(pyridin-3-ylmethyl)thiomorpholine
CID 131052532
N-(2-phenylpropyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913758
1-benzyl-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine
CID 18982042
N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120513608
1-[(4-benzylthiomorpholin-3-yl)methyl]-3-(3-fluorocyclobutyl)urea
CID 146105641
N-[(1-benzylcyclopentyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110004707

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 120513493) is N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is I.c1ccc(CN2CCSCC2CNC2=NCCCN2)cc1.
What is the InChIKey of N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is CMIOWAHMJDYAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S.HI/c1-2-5-14(6-3-1)12-20-9-10-21-13-15(20)11-19-16-17-7-4-8-18-16;/h1-3,5-6,15H,4,7-13H2,(H2,17,18,19);1H.
What are the key properties of N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 432.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylthiomorpholin-3-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 120513493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).