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

C14H18IN5 — CID 111425029

IUPACN-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1cc(CNC2=NCCCN2)cc(-n2cccn2)c1
InChIInChI=1S/C14H17N5.HI/c1-4-12(11-17-14-15-6-2-7-16-14)10-13(5-1)19-9-3-8-18-19;/h1,3-5,8-10H,2,6-7,11H2,(H2,15,16,17);1H
InChIKeyWPMWAHPNMPQPTF-UHFFFAOYSA-N
MW383.24 g/mol
LogP1.93
Rot. Bonds3

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

N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 111425029) has the molecular formula C14H18IN5 and a molecular weight of 383.24 g/mol. Its IUPAC name is N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID111425029
Molecular FormulaC14H18IN5
Molecular Weight383.24 g/mol
Exact Mass383.06
IUPAC NameN-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESI.c1cc(CNC2=NCCCN2)cc(-n2cccn2)c1
InChIInChI=1S/C14H17N5.HI/c1-4-12(11-17-14-15-6-2-7-16-14)10-13(5-1)19-9-3-8-18-19;/h1,3-5,8-10H,2,6-7,11H2,(H2,15,16,17);1H
InChIKeyWPMWAHPNMPQPTF-UHFFFAOYSA-N
XLogP1.93
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.93
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-[(4-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110916115
N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110917931
N-[(3-chlorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913998
ethyl 1-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]pyrazole-3-carboxylate;hydroiodide
CID 120655362
N-[[3-(diethylaminomethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916261
N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916811
3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzamide
CID 119112709
1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
CID 110915322
N-[(3-pyrazol-1-ylphenyl)methyl]cyclohexanamine
CID 62488878
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914658
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110914967
N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111912600

Frequently Asked Questions

What is the IUPAC name of N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 111425029) is N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is I.c1cc(CNC2=NCCCN2)cc(-n2cccn2)c1.
What is the InChIKey of N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is WPMWAHPNMPQPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5.HI/c1-4-12(11-17-14-15-6-2-7-16-14)10-13(5-1)19-9-3-8-18-19;/h1,3-5,8-10H,2,6-7,11H2,(H2,15,16,17);1H.
What are the key properties of N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 383.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyrazol-1-ylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 111425029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).