N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C15H20IN5 — CID 110917931

IUPACN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1cc(CNC2=NCCCN2)cc(Cn2cccn2)c1
InChIInChI=1S/C15H19N5.HI/c1-4-13(11-18-15-16-6-2-7-17-15)10-14(5-1)12-20-9-3-8-19-20;/h1,3-5,8-10H,2,6-7,11-12H2,(H2,16,17,18);1H
InChIKeyVJIWAGGZTJEEHT-UHFFFAOYSA-N
MW397.26 g/mol
LogP1.99
Rot. Bonds4

About N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110917931) has the molecular formula C15H20IN5 and a molecular weight of 397.26 g/mol. Its IUPAC name is N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110917931
Molecular FormulaC15H20IN5
Molecular Weight397.26 g/mol
Exact Mass397.08
IUPAC NameN-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1cc(CNC2=NCCCN2)cc(Cn2cccn2)c1
InChIInChI=1S/C15H19N5.HI/c1-4-13(11-18-15-16-6-2-7-17-15)10-14(5-1)12-20-9-3-8-19-20;/h1,3-5,8-10H,2,6-7,11-12H2,(H2,16,17,18);1H
InChIKeyVJIWAGGZTJEEHT-UHFFFAOYSA-N
XLogP1.99
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 51.99
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-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111425029
1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
CID 110915322
N-[(3-chlorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913998
N-[[3-(diethylaminomethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916261
N-[(4-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110916115
3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
CID 119112709
N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916811
6-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 133313975
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914658
ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide
CID 120655362
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110914967
N-benzyl-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 126766928

Frequently Asked Questions

What is the IUPAC name of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110917931) is N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is I.c1cc(CNC2=NCCCN2)cc(Cn2cccn2)c1.
What is the InChIKey of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is VJIWAGGZTJEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5.HI/c1-4-13(11-18-15-16-6-2-7-17-15)10-14(5-1)12-20-9-3-8-19-20;/h1,3-5,8-10H,2,6-7,11-12H2,(H2,16,17,18);1H.
What are the key properties of N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 397.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110917931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).