2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine

C18H17N5 — CID 152937397

IUPAC2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine
SMILES[C-]#[N+]c1cccc(CCCCc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C18H17N5/c1-19-17-8-4-6-15(13-17)5-2-3-7-16-9-10-21-18(22-16)23-12-11-20-14-23/h4,6,8-14H,2-3,5,7H2
InChIKeyUMDDQCLUFSHTJW-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.78
Rot. Bonds6

About 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine

2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine (PubChem CID 152937397) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine.

Molecular Properties

Compound Name2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine
PubChem CID152937397
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine
SMILES[C-]#[N+]c1cccc(CCCCc2ccnc(-n3ccnc3)n2)c1
InChIInChI=1S/C18H17N5/c1-19-17-8-4-6-15(13-17)5-2-3-7-16-9-10-21-18(22-16)23-12-11-20-14-23/h4,6,8-14H,2-3,5,7H2
InChIKeyUMDDQCLUFSHTJW-UHFFFAOYSA-N
XLogP3.78
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(3-chlorophenyl)hexyl]-2-imidazol-1-ylpyrimidine
CID 147969394
2-imidazol-1-ylpyrimidine-4-carboxamide
CID 141444759
1-[3-(bromomethyl)phenyl]imidazole;hydrobromide
CID 72710327
1-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597
3-(3-fluorophenyl)-N-[2-[2-(5-methylimidazol-1-yl)pyrimidin-4-yl]ethyl]propan-1-amine;hydrochloride
CID 118730382
2-(chloromethyl)-4-imidazol-1-ylpyridine
CID 61257830
N-benzyl-4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-amine
CID 80911395
N-benzyl-2-imidazol-1-yl-5-methylpyrimidin-4-amine
CID 22080698
2-imidazol-1-yl-4-(2,3,4-trifluorophenyl)pyrimidine
CID 175240434
2-chloro-4,6-di(imidazol-1-yl)-1,3,5-triazine
CID 62863486
1-(4-butylphenyl)imidazole
CID 174821695
6-ethyl-2-imidazol-1-ylpyrimidine-4-carboxylic acid
CID 168879393

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine?
The IUPAC name of 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine (CID 152937397) is 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine.
What is the SMILES notation for 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine?
The canonical SMILES for 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine is [C-]#[N+]c1cccc(CCCCc2ccnc(-n3ccnc3)n2)c1.
What is the InChIKey of 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine?
The InChIKey is UMDDQCLUFSHTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-19-17-8-4-6-15(13-17)5-2-3-7-16-9-10-21-18(22-16)23-12-11-20-14-23/h4,6,8-14H,2-3,5,7H2.
What are the key properties of 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine?
2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine has a molecular weight of 303.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-4-[4-(3-isocyanophenyl)butyl]pyrimidine is sourced from PubChem (CID 152937397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).