3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine

C20H20ClFN6O — CID 142976348

IUPAC3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine
SMILESCNCCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3Cl)nc3occn23)n1
InChIInChI=1S/C20H20ClFN6O/c1-12(5-7-23-2)25-19-24-8-6-16(26-19)18-17(27-20-28(18)9-10-29-20)14-4-3-13(22)11-15(14)21/h3-4,6,8-12,23H,5,7H2,1-2H3,(H,24,25,26)
InChIKeyWOHJKVWAZBTVKA-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.25
Rot. Bonds7

About 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine

3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine (PubChem CID 142976348) has the molecular formula C20H20ClFN6O and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine
PubChem CID142976348
Molecular FormulaC20H20ClFN6O
Molecular Weight414.87 g/mol
Exact Mass414.14
IUPAC Name3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine
SMILESCNCCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3Cl)nc3occn23)n1
InChIInChI=1S/C20H20ClFN6O/c1-12(5-7-23-2)25-19-24-8-6-16(26-19)18-17(27-20-28(18)9-10-29-20)14-4-3-13(22)11-15(14)21/h3-4,6,8-12,23H,5,7H2,1-2H3,(H,24,25,26)
InChIKeyWOHJKVWAZBTVKA-UHFFFAOYSA-N
XLogP4.25
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine (CID 142976348) is 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine is CNCCC(C)Nc1nccc(-c2c(-c3ccc(F)cc3Cl)nc3occn23)n1.
What is the InChIKey of 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine?
The InChIKey is WOHJKVWAZBTVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O/c1-12(5-7-23-2)25-19-24-8-6-16(26-19)18-17(27-20-28(18)9-10-29-20)14-4-3-13(22)11-15(14)21/h3-4,6,8-12,23H,5,7H2,1-2H3,(H,24,25,26).
What are the key properties of 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine?
3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine has a molecular weight of 414.87 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[6-(2-chloro-4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-N-methylbutane-1,3-diamine is sourced from PubChem (CID 142976348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).