N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide

C21H28N6 — CID 142996606

IUPACN-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide
SMILESCCCCC1=C(Cn2ccnc2)N=CN(N/C(=N/C)C2=CCC=CC=C2)C1
InChIInChI=1S/C21H28N6/c1-3-4-9-19-14-27(17-24-20(19)15-26-13-12-23-16-26)25-21(22-2)18-10-7-5-6-8-11-18/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,22,25)
InChIKeySEDZUOUBBXHHNF-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.65
Rot. Bonds7

About N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide

N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide (PubChem CID 142996606) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide.

Molecular Properties

Compound NameN-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide
PubChem CID142996606
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC NameN-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide
SMILESCCCCC1=C(Cn2ccnc2)N=CN(N/C(=N/C)C2=CCC=CC=C2)C1
InChIInChI=1S/C21H28N6/c1-3-4-9-19-14-27(17-24-20(19)15-26-13-12-23-16-26)25-21(22-2)18-10-7-5-6-8-11-18/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,22,25)
InChIKeySEDZUOUBBXHHNF-UHFFFAOYSA-N
XLogP3.65
TPSA57.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-6-[[2-(3-fluoro-4,5-dihydro-3H-azepin-2-yl)imidazol-1-yl]methyl]-3-(2-methylpropanimidoyl)pyrimidin-4-imine
CID 142996608
8-ethyl-7-[[2-[(3E,5E)-5-fluorohepta-3,5-dien-3-yl]imidazol-1-yl]methyl]-2-methyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996643
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740
ethane;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;(Z)-[2,2,2-trifluoro-1-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]ethylidene]hydrazine
CID 142996741
4-[[1-ethyl-4-[1-(trifluoromethyl)imidazol-2-yl]cyclohexa-2,4-dien-1-yl]methyl]-1-methyl-2H-pyrazolo[4,3-d]pyrimidine
CID 176044990
{(1-Methylimidazol-2-yl)methylene}-2-aminoethylpyridine
CID 129818007
[6-[[2-[(E)-4-cyanobut-3-enyl]imidazol-1-yl]methyl]-5-(3-fluoropropyl)-4H-pyrimidin-3-yl]-methylcyanamide
CID 142996617
1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
2-(3-imidazol-1-ylpropyl)-4-methyl-3H-pyridazino[4,5-b]indolizine
CID 20075506
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine
CID 67181928
azane;2-(3-imidazol-1-ylpropyl)-1H-pyrazolo[1,5-a]pyridin-2-amine;dihydrochloride
CID 67182312
6-(3-imidazol-1-ylpropyl)-7H-pyrido[3,4-d]pyrimidine-4,6-diamine
CID 69755911

Frequently Asked Questions

What is the IUPAC name of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide?
The IUPAC name of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide (CID 142996606) is N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide.
What is the SMILES notation for N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide?
The canonical SMILES for N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide is CCCCC1=C(Cn2ccnc2)N=CN(N/C(=N/C)C2=CCC=CC=C2)C1.
What is the InChIKey of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide?
The InChIKey is SEDZUOUBBXHHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-3-4-9-19-14-27(17-24-20(19)15-26-13-12-23-16-26)25-21(22-2)18-10-7-5-6-8-11-18/h5-7,10-13,16-17H,3-4,8-9,14-15H2,1-2H3,(H,22,25).
What are the key properties of N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide?
N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide has a molecular weight of 364.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-butyl-6-(imidazol-1-ylmethyl)-4H-pyrimidin-3-yl]-N'-methylcyclohepta-1,4,6-triene-1-carboximidamide is sourced from PubChem (CID 142996606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).