1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

C14H13Cl2N6O+ — CID 71236812

IUPAC1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILES[N-]=[N+]=NCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N6O/c15-11-3-2-10(8-12(11)16)14(23)9-21-6-1-4-18-13(21)22(14)7-5-19-20-17/h1-4,6,8,23H,5,7,9H2/q+1
InChIKeyLRELQYVGAYVWRQ-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 71236812) has the molecular formula C14H13Cl2N6O+ and a molecular weight of 352.21 g/mol. Its IUPAC name is 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID71236812
Molecular FormulaC14H13Cl2N6O+
Molecular Weight352.21 g/mol
Exact Mass351.05
IUPAC Name1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILES[N-]=[N+]=NCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N6O/c15-11-3-2-10(8-12(11)16)14(23)9-21-6-1-4-18-13(21)22(14)7-5-19-20-17/h1-4,6,8,23H,5,7,9H2/q+1
InChIKeyLRELQYVGAYVWRQ-UHFFFAOYSA-N
XLogP2.65
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(3-azidopropyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 71236797
1-(2-azidoethyl)-2-(4-bromophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 71236571
1-butyl-2-(4-chlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 67300574
2-(4-chlorophenyl)-1-hexyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 67300486
(2S)-1-dodecyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56661626
(2S)-1-butyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56658014
1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300251
2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300528
(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56668487
2-(4-chlorophenyl)-1-cyclooctyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300608
(2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56682030
(2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56658106

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 71236812) is 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is [N-]=[N+]=NCCN1c2nccc[n+]2CC1(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is LRELQYVGAYVWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N6O/c15-11-3-2-10(8-12(11)16)14(23)9-21-6-1-4-18-13(21)22(14)7-5-19-20-17/h1-4,6,8,23H,5,7,9H2/q+1.
What are the key properties of 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 352.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 71236812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).