3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one

C21H21N5O3 — CID 90233380

IUPAC3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one
SMILESCCOCc1ccc(C)c(Nc2ncc(-c3ccnc(-n4cc[nH]c4=O)c3)o2)c1
InChIInChI=1S/C21H21N5O3/c1-3-28-13-15-5-4-14(2)17(10-15)25-20-24-12-18(29-20)16-6-7-22-19(11-16)26-9-8-23-21(26)27/h4-12H,3,13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyQCBRWKNQWKFNEE-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.80
Rot. Bonds7

About 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one

3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one (PubChem CID 90233380) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one
PubChem CID90233380
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one
SMILESCCOCc1ccc(C)c(Nc2ncc(-c3ccnc(-n4cc[nH]c4=O)c3)o2)c1
InChIInChI=1S/C21H21N5O3/c1-3-28-13-15-5-4-14(2)17(10-15)25-20-24-12-18(29-20)16-6-7-22-19(11-16)26-9-8-23-21(26)27/h4-12H,3,13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyQCBRWKNQWKFNEE-UHFFFAOYSA-N
XLogP3.80
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one?
The IUPAC name of 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one (CID 90233380) is 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one is CCOCc1ccc(C)c(Nc2ncc(-c3ccnc(-n4cc[nH]c4=O)c3)o2)c1.
What is the InChIKey of 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one?
The InChIKey is QCBRWKNQWKFNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-3-28-13-15-5-4-14(2)17(10-15)25-20-24-12-18(29-20)16-6-7-22-19(11-16)26-9-8-23-21(26)27/h4-12H,3,13H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one?
3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one has a molecular weight of 391.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-(ethoxymethyl)-2-methylanilino]-1,3-oxazol-5-yl]-2-pyridinyl]-1H-imidazol-2-one is sourced from PubChem (CID 90233380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).