5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile

C12H17ClN4O — CID 166307188

IUPAC5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile
SMILESCOC(CN(C)c1nc(Cl)c(C#N)n1C)C1CC1
InChIInChI=1S/C12H17ClN4O/c1-16(7-10(18-3)8-4-5-8)12-15-11(13)9(6-14)17(12)2/h8,10H,4-5,7H2,1-3H3
InChIKeyUKEWABWFQBCJHZ-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.81
Rot. Bonds5

About 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile

5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile (PubChem CID 166307188) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile
PubChem CID166307188
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile
SMILESCOC(CN(C)c1nc(Cl)c(C#N)n1C)C1CC1
InChIInChI=1S/C12H17ClN4O/c1-16(7-10(18-3)8-4-5-8)12-15-11(13)9(6-14)17(12)2/h8,10H,4-5,7H2,1-3H3
InChIKeyUKEWABWFQBCJHZ-UHFFFAOYSA-N
XLogP1.81
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile?
The IUPAC name of 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile (CID 166307188) is 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile?
The canonical SMILES for 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile is COC(CN(C)c1nc(Cl)c(C#N)n1C)C1CC1.
What is the InChIKey of 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile?
The InChIKey is UKEWABWFQBCJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-16(7-10(18-3)8-4-5-8)12-15-11(13)9(6-14)17(12)2/h8,10H,4-5,7H2,1-3H3.
What are the key properties of 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile?
5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile has a molecular weight of 268.75 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-cyclopropyl-2-methoxyethyl)-methylamino]-3-methylimidazole-4-carbonitrile is sourced from PubChem (CID 166307188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).