5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one

C14H14ClN3O2 — CID 114420821

IUPAC5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1c(Cl)cccc1OC
InChIInChI=1S/C14H14ClN3O2/c1-4-8(2)18-12(13(16)17-14(18)19)11-9(15)6-5-7-10(11)20-3/h1,5-8,12H,2-3H3,(H2,16,17,19)
InChIKeyCQQKIOKUBFFXCQ-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.20
Rot. Bonds3

About 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one (PubChem CID 114420821) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
PubChem CID114420821
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1c(Cl)cccc1OC
InChIInChI=1S/C14H14ClN3O2/c1-4-8(2)18-12(13(16)17-14(18)19)11-9(15)6-5-7-10(11)20-3/h1,5-8,12H,2-3H3,(H2,16,17,19)
InChIKeyCQQKIOKUBFFXCQ-UHFFFAOYSA-N
XLogP2.20
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 114420923
5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
CID 114420721
5-amino-3-but-3-yn-2-yl-4-(3-chlorophenyl)-4H-imidazol-2-one
CID 114420954
5-amino-4-(2,5-dimethoxyphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967027
5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
CID 114420826
5-amino-4-(2,3-dimethoxyphenyl)-3-methyl-4H-imidazol-2-one
CID 79959271
5-amino-3-ethyl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 79967269
6-amino-7-(2-chloro-6-methoxyphenyl)-1-methylazepan-2-one
CID 104818738
2-(2-chloro-6-methoxyphenyl)cyclopropan-1-amine
CID 104817620
5-(2-chloro-6-methoxyphenyl)-1,3-oxazolidine-2,4-dione
CID 13092015
5-(2-chloro-6-methoxyphenyl)-1-(cyclopropylmethyl)-4,5-dihydroimidazol-2-amine
CID 104819175
5-amino-6-(2-chloro-6-methoxyphenyl)-1-ethylpiperidin-2-one
CID 104818739

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one (CID 114420821) is 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1c(Cl)cccc1OC.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one?
The InChIKey is CQQKIOKUBFFXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-4-8(2)18-12(13(16)17-14(18)19)11-9(15)6-5-7-10(11)20-3/h1,5-8,12H,2-3H3,(H2,16,17,19).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one has a molecular weight of 291.74 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one is sourced from PubChem (CID 114420821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).